N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide

C24H30FN3O4S — CID 93128837

IUPACN-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESCN(C)c1ccc(NC(=O)C2CC2)cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H30FN3O4S/c1-27(2)23-12-9-20(26-24(29)17-5-6-17)14-18(23)15-28(16-21-4-3-13-32-21)33(30,31)22-10-7-19(25)8-11-22/h7-12,14,17,21H,3-6,13,15-16H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyNWPPFPKFUWDBFW-OAQYLSRUSA-N
MW475.59 g/mol
LogP3.61
Rot. Bonds9

About N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide

N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide (PubChem CID 93128837) has the molecular formula C24H30FN3O4S and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide
PubChem CID93128837
Molecular FormulaC24H30FN3O4S
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC NameN-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESCN(C)c1ccc(NC(=O)C2CC2)cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H30FN3O4S/c1-27(2)23-12-9-20(26-24(29)17-5-6-17)14-18(23)15-28(16-21-4-3-13-32-21)33(30,31)22-10-7-19(25)8-11-22/h7-12,14,17,21H,3-6,13,15-16H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyNWPPFPKFUWDBFW-OAQYLSRUSA-N
XLogP3.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide
CID 93128833
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
CID 93128846
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93128857
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 93128850
N-[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]cyclobutanecarboxamide
CID 42817301
N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide
CID 42817455
N-[3-[[cyclopropylmethyl(methylsulfonyl)amino]methyl]-4-(dimethylamino)phenyl]cyclopropanecarboxamide
CID 42817570
4-N-(4-fluorophenyl)-1-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146968
N-[[2-(dimethylamino)-5-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 93019481
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide
CID 46111167
4-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 60750571
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
CID 46138766

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide (CID 93128837) is N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide is CN(C)c1ccc(NC(=O)C2CC2)cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The InChIKey is NWPPFPKFUWDBFW-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30FN3O4S/c1-27(2)23-12-9-20(26-24(29)17-5-6-17)14-18(23)15-28(16-21-4-3-13-32-21)33(30,31)22-10-7-19(25)8-11-22/h7-12,14,17,21H,3-6,13,15-16H2,1-2H3,(H,26,29)/t21-/m1/s1.
What are the key properties of N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide?
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 93128837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).