(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

C34H42ClN3O5S — CID 100589984

IUPAC(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H42ClN3O5S/c1-5-31(34(40)36-28-11-7-6-8-12-28)37(22-26-10-9-13-29(21-26)43-4)33(39)23-38(32-19-16-27(35)20-25(32)3)44(41,42)30-17-14-24(2)15-18-30/h9-10,13-21,28,31H,5-8,11-12,22-23H2,1-4H3,(H,36,40)/t31-/m1/s1
InChIKeyKRFQYRMTPPKIBQ-WJOKGBTCSA-N
MW640.25 g/mol
LogP6.42
Rot. Bonds12

About (2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100589984) has the molecular formula C34H42ClN3O5S and a molecular weight of 640.25 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100589984
Molecular FormulaC34H42ClN3O5S
Molecular Weight640.25 g/mol
Exact Mass639.25
IUPAC Name(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H42ClN3O5S/c1-5-31(34(40)36-28-11-7-6-8-12-28)37(22-26-10-9-13-29(21-26)43-4)33(39)23-38(32-19-16-27(35)20-25(32)3)44(41,42)30-17-14-24(2)15-18-30/h9-10,13-21,28,31H,5-8,11-12,22-23H2,1-4H3,(H,36,40)/t31-/m1/s1
InChIKeyKRFQYRMTPPKIBQ-WJOKGBTCSA-N
XLogP6.42
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.25
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132634129
N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132636649
2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132691614
N-cyclohexyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132637224
(2S)-N-cyclohexyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589923
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100744761
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100744768
(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589846
N-cyclohexyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132625895
N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132636222
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100589646
N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132636661

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100589984) is (2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is KRFQYRMTPPKIBQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H42ClN3O5S/c1-5-31(34(40)36-28-11-7-6-8-12-28)37(22-26-10-9-13-29(21-26)43-4)33(39)23-38(32-19-16-27(35)20-25(32)3)44(41,42)30-17-14-24(2)15-18-30/h9-10,13-21,28,31H,5-8,11-12,22-23H2,1-4H3,(H,36,40)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 640.25 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100589984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).