(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

C27H36ClN3O4S — CID 125053829

IUPAC(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O4S/c1-20-18-23(28)14-15-25(20)31(36(3,34)35)19-26(32)30(17-16-22-10-6-4-7-11-22)21(2)27(33)29-24-12-8-5-9-13-24/h4,6-7,10-11,14-15,18,21,24H,5,8-9,12-13,16-17,19H2,1-3H3,(H,29,33)/t21-/m1/s1
InChIKeyFSZKUBXVMLLUKQ-OAQYLSRUSA-N
MW534.12 g/mol
LogP4.32
Rot. Bonds10

About (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (PubChem CID 125053829) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
PubChem CID125053829
Molecular FormulaC27H36ClN3O4S
Molecular Weight534.12 g/mol
Exact Mass533.21
IUPAC Name(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O4S/c1-20-18-23(28)14-15-25(20)31(36(3,34)35)19-26(32)30(17-16-22-10-6-4-7-11-22)21(2)27(33)29-24-12-8-5-9-13-24/h4,6-7,10-11,14-15,18,21,24H,5,8-9,12-13,16-17,19H2,1-3H3,(H,29,33)/t21-/m1/s1
InChIKeyFSZKUBXVMLLUKQ-OAQYLSRUSA-N
XLogP4.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.12
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide with MolForge

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Related Compounds

(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100518398
N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132621147
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125093059
(2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573235
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624261
(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518262
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132627658
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132622289
N-cyclopentyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132615646
(2S)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605093
(2S)-N-cyclohexyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518306
(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100518862

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (CID 125053829) is (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is Cc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The InChIKey is FSZKUBXVMLLUKQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-20-18-23(28)14-15-25(20)31(36(3,34)35)19-26(32)30(17-16-22-10-6-4-7-11-22)21(2)27(33)29-24-12-8-5-9-13-24/h4,6-7,10-11,14-15,18,21,24H,5,8-9,12-13,16-17,19H2,1-3H3,(H,29,33)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide has a molecular weight of 534.12 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125053829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).