(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide

C28H38ClN3O4S — CID 125059303

IUPAC(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCC(C)c1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H38ClN3O4S/c1-20(2)22-14-16-25(17-15-22)32(37(4,35)36)19-27(33)31(18-23-10-8-9-13-26(23)29)21(3)28(34)30-24-11-6-5-7-12-24/h8-10,13-17,20-21,24H,5-7,11-12,18-19H2,1-4H3,(H,30,34)/t21-/m1/s1
InChIKeyQGXSFXYKUQNICP-OAQYLSRUSA-N
MW548.15 g/mol
LogP5.10
Rot. Bonds10

About (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 125059303) has the molecular formula C28H38ClN3O4S and a molecular weight of 548.15 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID125059303
Molecular FormulaC28H38ClN3O4S
Molecular Weight548.15 g/mol
Exact Mass547.23
IUPAC Name(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCC(C)c1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H38ClN3O4S/c1-20(2)22-14-16-25(17-15-22)32(37(4,35)36)19-27(33)31(18-23-10-8-9-13-26(23)29)21(3)28(34)30-24-11-6-5-7-12-24/h8-10,13-17,20-21,24H,5-7,11-12,18-19H2,1-4H3,(H,30,34)/t21-/m1/s1
InChIKeyQGXSFXYKUQNICP-OAQYLSRUSA-N
XLogP5.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.15
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100551416
2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132635246
2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132626613
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132625278
2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132622658
(2R)-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061060
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198591
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059845
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132627648
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627528
N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132731703
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133253575

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 125059303) is (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide is CC(C)c1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is QGXSFXYKUQNICP-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H38ClN3O4S/c1-20(2)22-14-16-25(17-15-22)32(37(4,35)36)19-27(33)31(18-23-10-8-9-13-26(23)29)21(3)28(34)30-24-11-6-5-7-12-24/h8-10,13-17,20-21,24H,5-7,11-12,18-19H2,1-4H3,(H,30,34)/t21-/m1/s1.
What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 548.15 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125059303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).