2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide

C39H39N3O3S — CID 139943806

IUPAC2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C39H39N3O3S/c43-39(26-30-8-3-1-4-9-30)41-37-21-17-35(18-22-37)34-15-13-31(14-16-34)28-42(29-32-10-7-25-40-27-32)46(44,45)38-23-19-36(20-24-38)33-11-5-2-6-12-33/h2,5-7,10-25,27,30H,1,3-4,8-9,26,28-29H2,(H,41,43)
InChIKeyVHGWLQMCAFVOGE-UHFFFAOYSA-N
MW629.83 g/mol
LogP8.72
Rot. Bonds11

About 2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide

2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide (PubChem CID 139943806) has the molecular formula C39H39N3O3S and a molecular weight of 629.83 g/mol. Its IUPAC name is 2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
PubChem CID139943806
Molecular FormulaC39H39N3O3S
Molecular Weight629.83 g/mol
Exact Mass629.27
IUPAC Name2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C39H39N3O3S/c43-39(26-30-8-3-1-4-9-30)41-37-21-17-35(18-22-37)34-15-13-31(14-16-34)28-42(29-32-10-7-25-40-27-32)46(44,45)38-23-19-36(20-24-38)33-11-5-2-6-12-33/h2,5-7,10-25,27,30H,1,3-4,8-9,26,28-29H2,(H,41,43)
InChIKeyVHGWLQMCAFVOGE-UHFFFAOYSA-N
XLogP8.72
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.83
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-[[[4-(2-formylphenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]cyclohexanecarboxamide
CID 139943832
N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943766
N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide
CID 139944028
N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943800
tert-butyl N-[[4-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943599
tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944148
2-cyclohexyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542331
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid
CID 57373314
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 139943771
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943697
2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid
CID 139944047

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide (CID 139943806) is 2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide is O=C(CC1CCCCC1)Nc1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide?
The InChIKey is VHGWLQMCAFVOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O3S/c43-39(26-30-8-3-1-4-9-30)41-37-21-17-35(18-22-37)34-15-13-31(14-16-34)28-42(29-32-10-7-25-40-27-32)46(44,45)38-23-19-36(20-24-38)33-11-5-2-6-12-33/h2,5-7,10-25,27,30H,1,3-4,8-9,26,28-29H2,(H,41,43).
What are the key properties of 2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide?
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide has a molecular weight of 629.83 g/mol, XLogP of 8.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 139943806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).