(2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide

C21H27ClN2O3S — CID 100517542

IUPAC(2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)NC(C)(C)Cc2ccccc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H27ClN2O3S/c1-15-11-12-18(13-19(15)22)24(28(5,26)27)16(2)20(25)23-21(3,4)14-17-9-7-6-8-10-17/h6-13,16H,14H2,1-5H3,(H,23,25)/t16-/m0/s1
InChIKeyIWUSBIMQFQYBIR-INIZCTEOSA-N
MW422.98 g/mol
LogP3.94
Rot. Bonds7

About (2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide

(2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide (PubChem CID 100517542) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
PubChem CID100517542
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name(2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)NC(C)(C)Cc2ccccc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H27ClN2O3S/c1-15-11-12-18(13-19(15)22)24(28(5,26)27)16(2)20(25)23-21(3,4)14-17-9-7-6-8-10-17/h6-13,16H,14H2,1-5H3,(H,23,25)/t16-/m0/s1
InChIKeyIWUSBIMQFQYBIR-INIZCTEOSA-N
XLogP3.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 133160344
N-(2-methyl-1-phenylpropan-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162015
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 133187707
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 100530842
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 125064613
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132671098
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 133210658
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 132663359
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125086842
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide
CID 132661488
(2R)-N-tert-butyl-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 40603483
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide
CID 132671099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide?
The IUPAC name of (2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide (CID 100517542) is (2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide is Cc1ccc(N([C@@H](C)C(=O)NC(C)(C)Cc2ccccc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide?
The InChIKey is IWUSBIMQFQYBIR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-15-11-12-18(13-19(15)22)24(28(5,26)27)16(2)20(25)23-21(3,4)14-17-9-7-6-8-10-17/h6-13,16H,14H2,1-5H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide?
(2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide has a molecular weight of 422.98 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide is sourced from PubChem (CID 100517542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).