(2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C32H37Cl2N3O4S — CID 100520788

IUPAC(2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C32H37Cl2N3O4S/c1-23-16-18-27(19-17-23)42(40,41)37(29-15-9-14-28(33)31(29)34)22-30(38)36(21-20-25-10-5-3-6-11-25)24(2)32(39)35-26-12-7-4-8-13-26/h3,5-6,9-11,14-19,24,26H,4,7-8,12-13,20-22H2,1-2H3,(H,35,39)/t24-/m0/s1
InChIKeyLOEYYDNTARDVRT-DEOSSOPVSA-N
MW630.64 g/mol
LogP6.41
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

(2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 100520788) has the molecular formula C32H37Cl2N3O4S and a molecular weight of 630.64 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID100520788
Molecular FormulaC32H37Cl2N3O4S
Molecular Weight630.64 g/mol
Exact Mass629.19
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C32H37Cl2N3O4S/c1-23-16-18-27(19-17-23)42(40,41)37(29-15-9-14-28(33)31(29)34)22-30(38)36(21-20-25-10-5-3-6-11-25)24(2)32(39)35-26-12-7-4-8-13-26/h3,5-6,9-11,14-19,24,26H,4,7-8,12-13,20-22H2,1-2H3,(H,35,39)/t24-/m0/s1
InChIKeyLOEYYDNTARDVRT-DEOSSOPVSA-N
XLogP6.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100607284
(2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100517949
N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132633611
(2R)-N-cyclopentyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125050708
(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100603112
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132637295
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519262
N-butan-2-yl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132751171
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 132634795
N-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132751283
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125050392
(2R)-2-[benzyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125057415

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 100520788) is (2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)c2cccc(Cl)c2Cl)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is LOEYYDNTARDVRT-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4S/c1-23-16-18-27(19-17-23)42(40,41)37(29-15-9-14-28(33)31(29)34)22-30(38)36(21-20-25-10-5-3-6-11-25)24(2)32(39)35-26-12-7-4-8-13-26/h3,5-6,9-11,14-19,24,26H,4,7-8,12-13,20-22H2,1-2H3,(H,35,39)/t24-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 630.64 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 100520788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).