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

C52H39F17N9O17S5-5 — CID 167696472

IUPAC4-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
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=[N+]([O-])c1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.[C-]#[N+]c1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H16F5NO3S.C10H11F3N2O3S.C9H5F3N2O3S.C8H5F3N2O5S.C8H7F3N2O3S/c18-10-11(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;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)19(17,18)12-7(14)5-1-3-6(4-2-5)13(15)16;9-8(10,11)17(15,16)13-7(14)5-1-3-6(12)4-2-5/h7-9H,1-6H2,(H,23,24);3-6H,1-2H3,(H,14,16);2-5H,(H,14,15);1-4H,(H,12,14);1-4H,12H2,(H,13,14)/p-5
InChIKeyWYJYIEKIHSXOAR-UHFFFAOYSA-I
MW1545.23 g/mol
LogP5.73
Rot. Bonds13

About 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

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 (PubChem CID 167696472) has the molecular formula C52H39F17N9O17S5-5 and a molecular weight of 1545.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167696472
Molecular FormulaC52H39F17N9O17S5-5
Molecular Weight1545.23 g/mol
Exact Mass1544.08
IUPAC Name4-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
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=[N+]([O-])c1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.[C-]#[N+]c1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H16F5NO3S.C10H11F3N2O3S.C9H5F3N2O3S.C8H5F3N2O5S.C8H7F3N2O3S/c18-10-11(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;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)19(17,18)12-7(14)5-1-3-6(4-2-5)13(15)16;9-8(10,11)17(15,16)13-7(14)5-1-3-6(12)4-2-5/h7-9H,1-6H2,(H,23,24);3-6H,1-2H3,(H,14,16);2-5H,(H,14,15);1-4H,(H,12,14);1-4H,12H2,(H,13,14)/p-5
InChIKeyWYJYIEKIHSXOAR-UHFFFAOYSA-I
XLogP5.73
TPSA424.56 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001545.23
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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'}

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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=[N+]([O-])c1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.[C-]#[N+]c1ccc(C([O-])=NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is WYJYIEKIHSXOAR-UHFFFAOYSA-I. The full InChI is InChI=1S/C17H16F5NO3S.C10H11F3N2O3S.C9H5F3N2O3S.C8H5F3N2O5S.C8H7F3N2O3S/c18-10-11(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;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)19(17,18)12-7(14)5-1-3-6(4-2-5)13(15)16;9-8(10,11)17(15,16)13-7(14)5-1-3-6(12)4-2-5/h7-9H,1-6H2,(H,23,24);3-6H,1-2H3,(H,14,16);2-5H,(H,14,15);1-4H,(H,12,14);1-4H,12H2,(H,13,14)/p-5.
What are the key properties of 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?
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 has a molecular weight of 1545.23 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167696472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).