(1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide

C38H43F2N3O8S — CID 177192993

IUPAC(1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(NC(=O)[C@@H]3[C@@H](C)CCC[C@H]3c3ccc(F)c(F)c3OC)ccn2)c(OC)c1
InChIInChI=1S/C38H43F2N3O8S/c1-23-8-7-9-29(30-14-15-31(39)36(40)37(30)51-6)35(23)38(44)42-26-16-17-41-34(18-26)52(45,46)43(21-24-10-12-27(47-2)19-32(24)49-4)22-25-11-13-28(48-3)20-33(25)50-5/h10-20,23,29,35H,7-9,21-22H2,1-6H3,(H,41,42,44)/t23-,29-,35+/m0/s1
InChIKeyAWOIHCKQSCATRL-WQEODHJFSA-N
MW739.84 g/mol
LogP6.95
Rot. Bonds14

About (1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide

(1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide (PubChem CID 177192993) has the molecular formula C38H43F2N3O8S and a molecular weight of 739.84 g/mol. Its IUPAC name is (1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide
PubChem CID177192993
Molecular FormulaC38H43F2N3O8S
Molecular Weight739.84 g/mol
Exact Mass739.27
IUPAC Name(1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(NC(=O)[C@@H]3[C@@H](C)CCC[C@H]3c3ccc(F)c(F)c3OC)ccn2)c(OC)c1
InChIInChI=1S/C38H43F2N3O8S/c1-23-8-7-9-29(30-14-15-31(39)36(40)37(30)51-6)35(23)38(44)42-26-16-17-41-34(18-26)52(45,46)43(21-24-10-12-27(47-2)19-32(24)49-4)22-25-11-13-28(48-3)20-33(25)50-5/h10-20,23,29,35H,7-9,21-22H2,1-6H3,(H,41,42,44)/t23-,29-,35+/m0/s1
InChIKeyAWOIHCKQSCATRL-WQEODHJFSA-N
XLogP6.95
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.84
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 177192754
N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide
CID 146526119
N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide
CID 146526092
N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(4,4-difluoro-3-methylpiperidin-1-yl)-7-methylquinoline-3-carboxamide
CID 169264430
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159
4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide
CID 167313541
4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide
CID 167313493
(3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 167211885
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160828
(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 178057345
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 34960796
[3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid
CID 176706482

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide (CID 177192993) is (1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(NC(=O)[C@@H]3[C@@H](C)CCC[C@H]3c3ccc(F)c(F)c3OC)ccn2)c(OC)c1.
What is the InChIKey of (1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide?
The InChIKey is AWOIHCKQSCATRL-WQEODHJFSA-N. The full InChI is InChI=1S/C38H43F2N3O8S/c1-23-8-7-9-29(30-14-15-31(39)36(40)37(30)51-6)35(23)38(44)42-26-16-17-41-34(18-26)52(45,46)43(21-24-10-12-27(47-2)19-32(24)49-4)22-25-11-13-28(48-3)20-33(25)50-5/h10-20,23,29,35H,7-9,21-22H2,1-6H3,(H,41,42,44)/t23-,29-,35+/m0/s1.
What are the key properties of (1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide?
(1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide has a molecular weight of 739.84 g/mol, XLogP of 6.95, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(3,4-difluoro-2-methoxyphenyl)-6-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 177192993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).