(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide

C34H42ClN3O5S — CID 100603440

IUPAC(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H42ClN3O5S/c1-4-30(34(40)36-28-13-9-6-10-14-28)37(22-21-26-11-7-5-8-12-26)33(39)24-38(31-23-27(35)17-20-32(31)43-3)44(41,42)29-18-15-25(2)16-19-29/h5,7-8,11-12,15-20,23,28,30H,4,6,9-10,13-14,21-22,24H2,1-3H3,(H,36,40)/t30-/m0/s1
InChIKeyVGZXQSKOFDOZJA-PMERELPUSA-N
MW640.25 g/mol
LogP6.15
Rot. Bonds13

About (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide

(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (PubChem CID 100603440) has the molecular formula C34H42ClN3O5S and a molecular weight of 640.25 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
PubChem CID100603440
Molecular FormulaC34H42ClN3O5S
Molecular Weight640.25 g/mol
Exact Mass639.25
IUPAC Name(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H42ClN3O5S/c1-4-30(34(40)36-28-13-9-6-10-14-28)37(22-21-26-11-7-5-8-12-26)33(39)24-38(31-23-27(35)17-20-32(31)43-3)44(41,42)29-18-15-25(2)16-19-29/h5,7-8,11-12,15-20,23,28,30H,4,6,9-10,13-14,21-22,24H2,1-3H3,(H,36,40)/t30-/m0/s1
InChIKeyVGZXQSKOFDOZJA-PMERELPUSA-N
XLogP6.15
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.25
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602508
2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132637798
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605169
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637731
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100517604
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132695259
N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132752835
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 125061623
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide
CID 132635277
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132642948
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132637295
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100607222

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (CID 100603440) is (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The InChIKey is VGZXQSKOFDOZJA-PMERELPUSA-N. The full InChI is InChI=1S/C34H42ClN3O5S/c1-4-30(34(40)36-28-13-9-6-10-14-28)37(22-21-26-11-7-5-8-12-26)33(39)24-38(31-23-27(35)17-20-32(31)43-3)44(41,42)29-18-15-25(2)16-19-29/h5,7-8,11-12,15-20,23,28,30H,4,6,9-10,13-14,21-22,24H2,1-3H3,(H,36,40)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide has a molecular weight of 640.25 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100603440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).