(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

C31H35Cl2N3O4S — CID 100519227

IUPAC(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H35Cl2N3O4S/c1-23(31(38)34-27-12-6-3-7-13-27)35(20-19-24-9-4-2-5-10-24)30(37)22-36(28-14-8-11-26(33)21-28)41(39,40)29-17-15-25(32)16-18-29/h2,4-5,8-11,14-18,21,23,27H,3,6-7,12-13,19-20,22H2,1H3,(H,34,38)/t23-/m0/s1
InChIKeyGYDDZXJHBGWAGW-QHCPKHFHSA-N
MW616.61 g/mol
LogP6.10
Rot. Bonds11

About (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (PubChem CID 100519227) has the molecular formula C31H35Cl2N3O4S and a molecular weight of 616.61 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
PubChem CID100519227
Molecular FormulaC31H35Cl2N3O4S
Molecular Weight616.61 g/mol
Exact Mass615.17
IUPAC Name(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H35Cl2N3O4S/c1-23(31(38)34-27-12-6-3-7-13-27)35(20-19-24-9-4-2-5-10-24)30(37)22-36(28-14-8-11-26(33)21-28)41(39,40)29-17-15-25(32)16-18-29/h2,4-5,8-11,14-18,21,23,27H,3,6-7,12-13,19-20,22H2,1H3,(H,34,38)/t23-/m0/s1
InChIKeyGYDDZXJHBGWAGW-QHCPKHFHSA-N
XLogP6.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132692301
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100519826
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 132628804
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132690026
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132640076
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261609
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061819
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125055413
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125074978
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629883
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 132632240
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603198

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (CID 100519227) is (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The InChIKey is GYDDZXJHBGWAGW-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H35Cl2N3O4S/c1-23(31(38)34-27-12-6-3-7-13-27)35(20-19-24-9-4-2-5-10-24)30(37)22-36(28-14-8-11-26(33)21-28)41(39,40)29-17-15-25(32)16-18-29/h2,4-5,8-11,14-18,21,23,27H,3,6-7,12-13,19-20,22H2,1H3,(H,34,38)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide has a molecular weight of 616.61 g/mol, XLogP of 6.10, 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-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100519227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).