4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate

C96H91F20N10O21S7-7 — CID 161253501

IUPAC4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate
SMILESCN(C)c1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.Nc1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.O=S(=O)(N=C([O-])C12CC3CC(CC(C3)C1)C2)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(N=C([O-])C12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1.O=S(=O)(N=C([O-])C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1.O=S(=O)(N=C([O-])C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1F.[C-]#[N+]c1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO3S.C17H16F5NO3S.C17H19F2NO3S.C17H20FNO3S.C10H11F3N2O3S.C9H5F3N2O3S.C8H7F3N2O3S/c19-18(20,21)14-1-3-15(4-2-14)26(24,25)22-16(23)17-8-11-5-12(9-17)7-13(6-11)10-17;18-10-11(19)13(21)15(14(22)12(10)20)27(25,26)23-16(24)17-4-7-1-8(5-17)3-9(2-7)6-17;18-13-1-2-15(14(19)6-13)24(22,23)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17;18-14-1-3-15(4-2-14)23(21,22)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17;1-15(2)8-5-3-7(4-6-8)9(16)14-19(17,18)10(11,12)13;1-13-7-4-2-6(3-5-7)8(15)14-18(16,17)9(10,11)12;9-8(10,11)17(15,16)13-7(14)5-1-3-6(12)4-2-5/h1-4,11-13H,5-10H2,(H,22,23);7-9H,1-6H2,(H,23,24);1-2,6,10-12H,3-5,7-9H2,(H,20,21);1-4,11-13H,5-10H2,(H,19,20);3-6H,1-2H3,(H,14,16);2-5H,(H,14,15);1-4H,12H2,(H,13,14)/p-7
InChIKeyOSWDXTBKVBBWHV-UHFFFAOYSA-G
MW2325.26 g/mol
LogP13.66
Rot. Bonds19

About 4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate

4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate (PubChem CID 161253501) has the molecular formula C96H91F20N10O21S7-7 and a molecular weight of 2325.26 g/mol. Its IUPAC name is 4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate.

Molecular Properties

Compound Name4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate
PubChem CID161253501
Molecular FormulaC96H91F20N10O21S7-7
Molecular Weight2325.26 g/mol
Exact Mass2323.41
IUPAC Name4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate
SMILESCN(C)c1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.Nc1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.O=S(=O)(N=C([O-])C12CC3CC(CC(C3)C1)C2)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(N=C([O-])C12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1.O=S(=O)(N=C([O-])C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1.O=S(=O)(N=C([O-])C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1F.[C-]#[N+]c1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO3S.C17H16F5NO3S.C17H19F2NO3S.C17H20FNO3S.C10H11F3N2O3S.C9H5F3N2O3S.C8H7F3N2O3S/c19-18(20,21)14-1-3-15(4-2-14)26(24,25)22-16(23)17-8-11-5-12(9-17)7-13(6-11)10-17;18-10-11(19)13(21)15(14(22)12(10)20)27(25,26)23-16(24)17-4-7-1-8(5-17)3-9(2-7)6-17;18-13-1-2-15(14(19)6-13)24(22,23)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17;18-14-1-3-15(4-2-14)23(21,22)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17;1-15(2)8-5-3-7(4-6-8)9(16)14-19(17,18)10(11,12)13;1-13-7-4-2-6(3-5-7)8(15)14-18(16,17)9(10,11)12;9-8(10,11)17(15,16)13-7(14)5-1-3-6(12)4-2-5/h1-4,11-13H,5-10H2,(H,22,23);7-9H,1-6H2,(H,23,24);1-2,6,10-12H,3-5,7-9H2,(H,20,21);1-4,11-13H,5-10H2,(H,19,20);3-6H,1-2H3,(H,14,16);2-5H,(H,14,15);1-4H,12H2,(H,13,14)/p-7
InChIKeyOSWDXTBKVBBWHV-UHFFFAOYSA-G
XLogP13.66
TPSA520.54 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002325.26
LogP ≤ 513.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate with MolForge

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Related Compounds

4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;4-nitro-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate
CID 167696472

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate?
The IUPAC name of 4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate (CID 161253501) is 4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate.
What is the SMILES notation for 4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate?
The canonical SMILES for 4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate is CN(C)c1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.Nc1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.O=S(=O)(N=C([O-])C12CC3CC(CC(C3)C1)C2)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(N=C([O-])C12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1.O=S(=O)(N=C([O-])C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1.O=S(=O)(N=C([O-])C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1F.[C-]#[N+]c1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate?
The InChIKey is OSWDXTBKVBBWHV-UHFFFAOYSA-G. The full InChI is InChI=1S/C18H20F3NO3S.C17H16F5NO3S.C17H19F2NO3S.C17H20FNO3S.C10H11F3N2O3S.C9H5F3N2O3S.C8H7F3N2O3S/c19-18(20,21)14-1-3-15(4-2-14)26(24,25)22-16(23)17-8-11-5-12(9-17)7-13(6-11)10-17;18-10-11(19)13(21)15(14(22)12(10)20)27(25,26)23-16(24)17-4-7-1-8(5-17)3-9(2-7)6-17;18-13-1-2-15(14(19)6-13)24(22,23)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17;18-14-1-3-15(4-2-14)23(21,22)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17;1-15(2)8-5-3-7(4-6-8)9(16)14-19(17,18)10(11,12)13;1-13-7-4-2-6(3-5-7)8(15)14-18(16,17)9(10,11)12;9-8(10,11)17(15,16)13-7(14)5-1-3-6(12)4-2-5/h1-4,11-13H,5-10H2,(H,22,23);7-9H,1-6H2,(H,23,24);1-2,6,10-12H,3-5,7-9H2,(H,20,21);1-4,11-13H,5-10H2,(H,19,20);3-6H,1-2H3,(H,14,16);2-5H,(H,14,15);1-4H,12H2,(H,13,14)/p-7.
What are the key properties of 4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate?
4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate has a molecular weight of 2325.26 g/mol, XLogP of 13.66, 19 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,4-difluorophenyl)sulfonyladamantane-1-carboximidate;4-(dimethylamino)-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(4-fluorophenyl)sulfonyladamantane-1-carboximidate;4-isocyano-N-(trifluoromethylsulfonyl)benzenecarboximidate;N-(2,3,4,5,6-pentafluorophenyl)sulfonyladamantane-1-carboximidate;N-[4-(trifluoromethyl)phenyl]sulfonyladamantane-1-carboximidate is sourced from PubChem (CID 161253501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).