2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H41ClFN3O5S — CID 133177985

IUPAC2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C38H41ClFN3O5S/c1-27-17-20-32(21-18-27)49(46,47)43(31-19-22-36(48-2)33(39)24-31)26-37(44)42(25-29-13-9-10-16-34(29)40)35(23-28-11-5-3-6-12-28)38(45)41-30-14-7-4-8-15-30/h3,5-6,9-13,16-22,24,30,35H,4,7-8,14-15,23,25-26H2,1-2H3,(H,41,45)
InChIKeyTUQINHRRWCTOFP-UHFFFAOYSA-N
MW706.28 g/mol
LogP7.08
Rot. Bonds13

About 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177985) has the molecular formula C38H41ClFN3O5S and a molecular weight of 706.28 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133177985
Molecular FormulaC38H41ClFN3O5S
Molecular Weight706.28 g/mol
Exact Mass705.24
IUPAC Name2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C38H41ClFN3O5S/c1-27-17-20-32(21-18-27)49(46,47)43(31-19-22-36(48-2)33(39)24-31)26-37(44)42(25-29-13-9-10-16-34(29)40)35(23-28-11-5-3-6-12-28)38(45)41-30-14-7-4-8-15-30/h3,5-6,9-13,16-22,24,30,35H,4,7-8,14-15,23,25-26H2,1-2H3,(H,41,45)
InChIKeyTUQINHRRWCTOFP-UHFFFAOYSA-N
XLogP7.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.28
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100610618
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248278
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075962
(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100508428
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125082364
N-cyclohexyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133177960
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591210
(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100607704
(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125086056
(2R)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125088431
2-[benzyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132640145
(2S)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100510102

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177985) is 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is TUQINHRRWCTOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClFN3O5S/c1-27-17-20-32(21-18-27)49(46,47)43(31-19-22-36(48-2)33(39)24-31)26-37(44)42(25-29-13-9-10-16-34(29)40)35(23-28-11-5-3-6-12-28)38(45)41-30-14-7-4-8-15-30/h3,5-6,9-13,16-22,24,30,35H,4,7-8,14-15,23,25-26H2,1-2H3,(H,41,45).
What are the key properties of 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 706.28 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).