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

C34H42ClN3O4S — CID 100530792

IUPAC(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H42ClN3O4S/c1-5-31(34(40)36-28-14-7-6-8-15-28)37(22-27-13-10-9-12-25(27)3)33(39)23-38(32-17-11-16-30(35)26(32)4)43(41,42)29-20-18-24(2)19-21-29/h9-13,16-21,28,31H,5-8,14-15,22-23H2,1-4H3,(H,36,40)/t31-/m0/s1
InChIKeyARNVNIMHWWYPPF-HKBQPEDESA-N
MW624.25 g/mol
LogP6.72
Rot. Bonds11

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

(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100530792) has the molecular formula C34H42ClN3O4S and a molecular weight of 624.25 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100530792
Molecular FormulaC34H42ClN3O4S
Molecular Weight624.25 g/mol
Exact Mass623.26
IUPAC Name(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H42ClN3O4S/c1-5-31(34(40)36-28-14-7-6-8-15-28)37(22-27-13-10-9-12-25(27)3)33(39)23-38(32-17-11-16-30(35)26(32)4)43(41,42)29-20-18-24(2)19-21-29/h9-13,16-21,28,31H,5-8,14-15,22-23H2,1-4H3,(H,36,40)/t31-/m0/s1
InChIKeyARNVNIMHWWYPPF-HKBQPEDESA-N
XLogP6.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.25
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132639803
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132639818
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100532065
(2R)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100544542
(2R)-N-cyclopentyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125061815
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100550638
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591654
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100585431
(2S)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100551107
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125084545
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100557349
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640691

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100530792) is (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is ARNVNIMHWWYPPF-HKBQPEDESA-N. The full InChI is InChI=1S/C34H42ClN3O4S/c1-5-31(34(40)36-28-14-7-6-8-15-28)37(22-27-13-10-9-12-25(27)3)33(39)23-38(32-17-11-16-30(35)26(32)4)43(41,42)29-20-18-24(2)19-21-29/h9-13,16-21,28,31H,5-8,14-15,22-23H2,1-4H3,(H,36,40)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 624.25 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100530792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).