(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide

C20H25ClN2O3S — CID 94016258

IUPAC(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
SMILESCC[C@H](NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H25ClN2O3S/c1-4-18(15-10-7-6-8-11-15)22-20(24)19(5-2)23(27(3,25)26)17-13-9-12-16(21)14-17/h6-14,18-19H,4-5H2,1-3H3,(H,22,24)/t18-,19+/m0/s1
InChIKeySYUNKRHRUDIBEE-RBUKOAKNSA-N
MW408.95 g/mol
LogP4.15
Rot. Bonds8

About (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide

(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide (PubChem CID 94016258) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
PubChem CID94016258
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
SMILESCC[C@H](NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H25ClN2O3S/c1-4-18(15-10-7-6-8-11-15)22-20(24)19(5-2)23(27(3,25)26)17-13-9-12-16(21)14-17/h6-14,18-19H,4-5H2,1-3H3,(H,22,24)/t18-,19+/m0/s1
InChIKeySYUNKRHRUDIBEE-RBUKOAKNSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
CID 46770366
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
CID 93165363
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]butanamide
CID 46763633
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 94012383
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]butanamide
CID 92673390
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668683
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125078900
(2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide
CID 93165371
2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 43907550
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 92675295
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132665204
2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218972

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide?
The IUPAC name of (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide (CID 94016258) is (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide.
What is the SMILES notation for (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide?
The canonical SMILES for (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide is CC[C@H](NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide?
The InChIKey is SYUNKRHRUDIBEE-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-4-18(15-10-7-6-8-11-15)22-20(24)19(5-2)23(27(3,25)26)17-13-9-12-16(21)14-17/h6-14,18-19H,4-5H2,1-3H3,(H,22,24)/t18-,19+/m0/s1.
What are the key properties of (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide?
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide has a molecular weight of 408.95 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide is sourced from PubChem (CID 94016258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).