(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide

C21H27ClN2O3S — CID 99130993

IUPAC(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1cc(C)ccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O3S/c1-6-20(24(28(5,26)27)18-9-7-8-17(22)13-18)21(25)23-16(4)19-12-14(2)10-11-15(19)3/h7-13,16,20H,6H2,1-5H3,(H,23,25)/t16-,20+/m1/s1
InChIKeyFUNVPLRHXWDPBX-UZLBHIALSA-N
MW422.98 g/mol
LogP4.38
Rot. Bonds7

About (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide

(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide (PubChem CID 99130993) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
PubChem CID99130993
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1cc(C)ccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O3S/c1-6-20(24(28(5,26)27)18-9-7-8-17(22)13-18)21(25)23-16(4)19-12-14(2)10-11-15(19)3/h7-13,16,20H,6H2,1-5H3,(H,23,25)/t16-,20+/m1/s1
InChIKeyFUNVPLRHXWDPBX-UZLBHIALSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130991
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99131266
(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 99131220
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
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125078900
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
CID 92686034
(2R)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 93160057
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethylphenyl)ethyl]propanamide
CID 132672819
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
CID 93165363
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
CID 132667096
2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
CID 46770366

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide (CID 99130993) is (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide is CC[C@@H](C(=O)N[C@H](C)c1cc(C)ccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The InChIKey is FUNVPLRHXWDPBX-UZLBHIALSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-6-20(24(28(5,26)27)18-9-7-8-17(22)13-18)21(25)23-16(4)19-12-14(2)10-11-15(19)3/h7-13,16,20H,6H2,1-5H3,(H,23,25)/t16-,20+/m1/s1.
What are the key properties of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide?
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide has a molecular weight of 422.98 g/mol, XLogP of 4.38, 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-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide is sourced from PubChem (CID 99130993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).