(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide

C26H30N2O3S — CID 28580335

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C26H30N2O3S/c1-18-15-16-23(17-20(18)3)28(32(5,30)31)21(4)26(29)27-25(22-12-7-6-8-13-22)24-14-10-9-11-19(24)2/h6-17,21,25H,1-5H3,(H,27,29)/t21-,25-/m0/s1
InChIKeyUKLJIXJYLGBZFX-OFVILXPXSA-N
MW450.60 g/mol
LogP4.67
Rot. Bonds7

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide (PubChem CID 28580335) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
PubChem CID28580335
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C26H30N2O3S/c1-18-15-16-23(17-20(18)3)28(32(5,30)31)21(4)26(29)27-25(22-12-7-6-8-13-22)24-14-10-9-11-19(24)2/h6-17,21,25H,1-5H3,(H,27,29)/t21-,25-/m0/s1
InChIKeyUKLJIXJYLGBZFX-OFVILXPXSA-N
XLogP4.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(R)-(2-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)propanamide
CID 93160173
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
CID 92674039
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide
CID 93172718
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]propanamide
CID 46772725
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 126413955
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 126413893
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 2973790
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
CID 125057692
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]propanamide
CID 7370158
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]propanamide
CID 7370160
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132671098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide (CID 28580335) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide is Cc1ccc(N([C@@H](C)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide?
The InChIKey is UKLJIXJYLGBZFX-OFVILXPXSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-18-15-16-23(17-20(18)3)28(32(5,30)31)21(4)26(29)27-25(22-12-7-6-8-13-22)24-14-10-9-11-19(24)2/h6-17,21,25H,1-5H3,(H,27,29)/t21-,25-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide has a molecular weight of 450.60 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide is sourced from PubChem (CID 28580335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).