(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide

C22H30N2O3S — CID 99131220

IUPAC(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)c1cc(C)ccc1C)N(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O3S/c1-7-21(24(28(6,26)27)19-12-9-15(2)10-13-19)22(25)23-18(5)20-14-16(3)8-11-17(20)4/h8-14,18,21H,7H2,1-6H3,(H,23,25)/t18-,21+/m0/s1
InChIKeyXEOYDDMVXCCENP-GHTZIAJQSA-N
MW402.56 g/mol
LogP4.03
Rot. Bonds7

About (2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide

(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 99131220) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
PubChem CID99131220
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)c1cc(C)ccc1C)N(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O3S/c1-7-21(24(28(6,26)27)19-12-9-15(2)10-13-19)22(25)23-18(5)20-14-16(3)8-11-17(20)4/h8-14,18,21H,7H2,1-6H3,(H,23,25)/t18-,21+/m0/s1
InChIKeyXEOYDDMVXCCENP-GHTZIAJQSA-N
XLogP4.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99131266
(2R)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 93160057
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130991
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130993
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
CID 92686034
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220281
N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132674254
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125081985
(2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 94027434
N-[1-(4-tert-butylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132669090
(2R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125052862
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125042187

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide (CID 99131220) is (2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide is CC[C@H](C(=O)N[C@@H](C)c1cc(C)ccc1C)N(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is XEOYDDMVXCCENP-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-7-21(24(28(6,26)27)19-12-9-15(2)10-13-19)22(25)23-18(5)20-14-16(3)8-11-17(20)4/h8-14,18,21H,7H2,1-6H3,(H,23,25)/t18-,21+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide?
(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 402.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 99131220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).