2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide

C29H31FN4O3S — CID 167547522

IUPAC2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccccc2)cc(C#N)c1F
InChIInChI=1S/C29H31FN4O3S/c1-21-15-27(16-24(17-31)29(21)30)38(36,37)33(2)20-28(35)34(26-11-7-4-8-12-26)19-25-14-13-23(18-32-25)22-9-5-3-6-10-22/h4,7-8,11-16,18,22H,3,5-6,9-10,19-20H2,1-2H3
InChIKeyLPPDOTAHKRZXQQ-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.30
Rot. Bonds8

About 2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide

2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide (PubChem CID 167547522) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide
PubChem CID167547522
Molecular FormulaC29H31FN4O3S
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC Name2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccccc2)cc(C#N)c1F
InChIInChI=1S/C29H31FN4O3S/c1-21-15-27(16-24(17-31)29(21)30)38(36,37)33(2)20-28(35)34(26-11-7-4-8-12-26)19-25-14-13-23(18-32-25)22-9-5-3-6-10-22/h4,7-8,11-16,18,22H,3,5-6,9-10,19-20H2,1-2H3
InChIKeyLPPDOTAHKRZXQQ-UHFFFAOYSA-N
XLogP5.30
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide with MolForge

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Related Compounds

(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylazetidine-2-carboxamide
CID 155590886
benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid
CID 167538877
benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate
CID 165152868
4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid
CID 167593784
N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 165153011
N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide
CID 165152849
(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)azetidine-2-carboxamide
CID 155590900
2-[(3-cyano-4,5-difluorophenyl)sulfanylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)acetamide;methanamine
CID 155590898
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 155662179
4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid
CID 155590670
(2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide
CID 155590878
4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 73334249

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide?
The IUPAC name of 2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide (CID 167547522) is 2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide?
The canonical SMILES for 2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide is Cc1cc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccccc2)cc(C#N)c1F.
What is the InChIKey of 2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide?
The InChIKey is LPPDOTAHKRZXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-21-15-27(16-24(17-31)29(21)30)38(36,37)33(2)20-28(35)34(26-11-7-4-8-12-26)19-25-14-13-23(18-32-25)22-9-5-3-6-10-22/h4,7-8,11-16,18,22H,3,5-6,9-10,19-20H2,1-2H3.
What are the key properties of 2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide?
2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide has a molecular weight of 534.66 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide is sourced from PubChem (CID 167547522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).