(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C27H36ClN3O4S — CID 125098343

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H36ClN3O4S/c1-4-21-13-15-25(16-14-21)31(36(3,34)35)19-26(32)30(18-22-9-8-10-23(28)17-22)20(2)27(33)29-24-11-6-5-7-12-24/h8-10,13-17,20,24H,4-7,11-12,18-19H2,1-3H3,(H,29,33)/t20-/m1/s1
InChIKeyQOZBSMDMXMFOGV-HXUWFJFHSA-N
MW534.12 g/mol
LogP4.53
Rot. Bonds10

About (2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 125098343) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID125098343
Molecular FormulaC27H36ClN3O4S
Molecular Weight534.12 g/mol
Exact Mass533.21
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H36ClN3O4S/c1-4-21-13-15-25(16-14-21)31(36(3,34)35)19-26(32)30(18-22-9-8-10-23(28)17-22)20(2)27(33)29-24-11-6-5-7-12-24/h8-10,13-17,20,24H,4-7,11-12,18-19H2,1-3H3,(H,29,33)/t20-/m1/s1
InChIKeyQOZBSMDMXMFOGV-HXUWFJFHSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261696
N-cyclohexyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132621177
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125092165
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261689
2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198351
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550184
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125065690
(2R)-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125080907
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133264977
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125099026
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100551450
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628668

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 125098343) is (2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is CCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is QOZBSMDMXMFOGV-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-4-21-13-15-25(16-14-21)31(36(3,34)35)19-26(32)30(18-22-9-8-10-23(28)17-22)20(2)27(33)29-24-11-6-5-7-12-24/h8-10,13-17,20,24H,4-7,11-12,18-19H2,1-3H3,(H,29,33)/t20-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 534.12 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125098343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).