N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide

C18H21NO3S — CID 130327231

IUPACN-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide
SMILESCCC(C(=O)NS(=O)(=O)Cc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-3-17(16-7-5-4-6-8-16)18(20)19-23(21,22)13-15-11-9-14(2)10-12-15/h4-12,17H,3,13H2,1-2H3,(H,19,20)
InChIKeyRECUNHZLPXAIEK-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.13
Rot. Bonds6

About N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide

N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide (PubChem CID 130327231) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide
PubChem CID130327231
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide
SMILESCCC(C(=O)NS(=O)(=O)Cc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-3-17(16-7-5-4-6-8-16)18(20)19-23(21,22)13-15-11-9-14(2)10-12-15/h4-12,17H,3,13H2,1-2H3,(H,19,20)
InChIKeyRECUNHZLPXAIEK-UHFFFAOYSA-N
XLogP3.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-methylsulfonyl-2-phenylbutanamide
CID 94188019
(2S)-2-phenyl-N-prop-2-enylsulfonylbutanamide
CID 97249147
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
N-methyl-2-(4-methylphenyl)butanamide
CID 177273297
N-(4-ethylphenyl)-2-phenylbutanamide
CID 2905197
tert-butyl N-[(4-methylphenyl)methylsulfonyl]carbamate
CID 159326280
N-(2,4-dimethylphenyl)-2-phenylbutanamide
CID 2886746
N-[(4-methylphenyl)methylsulfonyl]-1-phenylcyclobutane-1-carboxamide
CID 130327235
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 2566739
1-(4-methylphenyl)-N-[(R)-(2-methylphenyl)-phenylmethyl]methanesulfonamide
CID 28573215
(2-phenylbutanoylamino)urea
CID 63946462
N-acetyl-2-(4-methylphenyl)butanamide
CID 176949258

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide?
The IUPAC name of N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide (CID 130327231) is N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide.
What is the SMILES notation for N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide?
The canonical SMILES for N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide is CCC(C(=O)NS(=O)(=O)Cc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide?
The InChIKey is RECUNHZLPXAIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-17(16-7-5-4-6-8-16)18(20)19-23(21,22)13-15-11-9-14(2)10-12-15/h4-12,17H,3,13H2,1-2H3,(H,19,20).
What are the key properties of N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide?
N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide has a molecular weight of 331.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methylsulfonyl]-2-phenylbutanamide is sourced from PubChem (CID 130327231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).