(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide

C32H37ClFN3O5S — CID 100563743

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H37ClFN3O5S/c1-3-29(32(39)35-25-10-6-4-7-11-25)36(21-23-14-16-24(34)17-15-23)31(38)22-37(26-18-19-30(42-2)28(33)20-26)43(40,41)27-12-8-5-9-13-27/h5,8-9,12-20,25,29H,3-4,6-7,10-11,21-22H2,1-2H3,(H,35,39)/t29-/m0/s1
InChIKeyIFDRZKGEWAFQEW-LJAQVGFWSA-N
MW630.18 g/mol
LogP5.94
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100563743) has the molecular formula C32H37ClFN3O5S and a molecular weight of 630.18 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100563743
Molecular FormulaC32H37ClFN3O5S
Molecular Weight630.18 g/mol
Exact Mass629.21
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H37ClFN3O5S/c1-3-29(32(39)35-25-10-6-4-7-11-25)36(21-23-14-16-24(34)17-15-23)31(38)22-37(26-18-19-30(42-2)28(33)20-26)43(40,41)27-12-8-5-9-13-27/h5,8-9,12-20,25,29H,3-4,6-7,10-11,21-22H2,1-2H3,(H,35,39)/t29-/m0/s1
InChIKeyIFDRZKGEWAFQEW-LJAQVGFWSA-N
XLogP5.94
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.18
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640598
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132641475
2-[benzyl-[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132640145
(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100544577
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132692142
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100583409
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132634431
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563590
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132634638
(2S)-2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524810
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132638353
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100563743) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is IFDRZKGEWAFQEW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37ClFN3O5S/c1-3-29(32(39)35-25-10-6-4-7-11-25)36(21-23-14-16-24(34)17-15-23)31(38)22-37(26-18-19-30(42-2)28(33)20-26)43(40,41)27-12-8-5-9-13-27/h5,8-9,12-20,25,29H,3-4,6-7,10-11,21-22H2,1-2H3,(H,35,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 630.18 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100563743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).