(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide

C23H32N2O3S — CID 93486515

IUPAC(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
SMILESCc1cc(C)cc(N([C@H](C)C(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C23H32N2O3S/c1-16(2)12-22(20-10-8-7-9-11-20)24-23(26)19(5)25(29(6,27)28)21-14-17(3)13-18(4)15-21/h7-11,13-16,19,22H,12H2,1-6H3,(H,24,26)/t19-,22+/m1/s1
InChIKeyBBMGNSRTURXHPE-KNQAVFIVSA-N
MW416.59 g/mol
LogP4.36
Rot. Bonds8

About (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide

(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide (PubChem CID 93486515) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
PubChem CID93486515
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
SMILESCc1cc(C)cc(N([C@H](C)C(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C23H32N2O3S/c1-16(2)12-22(20-10-8-7-9-11-20)24-23(26)19(5)25(29(6,27)28)21-14-17(3)13-18(4)15-21/h7-11,13-16,19,22H,12H2,1-6H3,(H,24,26)/t19-,22+/m1/s1
InChIKeyBBMGNSRTURXHPE-KNQAVFIVSA-N
XLogP4.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]propanamide
CID 28569731
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132671098
2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 43907550
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 125044204
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132669624
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 99951842
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide
CID 30387919
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]propanamide
CID 99956482
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
CID 92674039
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 92684542
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 2962930
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 125044291

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide?
The IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide (CID 93486515) is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide.
What is the SMILES notation for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide?
The canonical SMILES for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide is Cc1cc(C)cc(N([C@H](C)C(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide?
The InChIKey is BBMGNSRTURXHPE-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-16(2)12-22(20-10-8-7-9-11-20)24-23(26)19(5)25(29(6,27)28)21-14-17(3)13-18(4)15-21/h7-11,13-16,19,22H,12H2,1-6H3,(H,24,26)/t19-,22+/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide?
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide has a molecular weight of 416.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide is sourced from PubChem (CID 93486515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).