N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide

C21H27NO3S — CID 42961408

IUPACN-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide
SMILESCC(C)c1ccc(CS(=O)(=O)C(C)C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C21H27NO3S/c1-16(2)20-12-10-19(11-13-20)15-26(24,25)17(3)21(23)22(4)14-18-8-6-5-7-9-18/h5-13,16-17H,14-15H2,1-4H3
InChIKeyHWVJTEDHVVXQQJ-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.77
Rot. Bonds7

About N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide

N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide (PubChem CID 42961408) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide
PubChem CID42961408
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC NameN-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide
SMILESCC(C)c1ccc(CS(=O)(=O)C(C)C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C21H27NO3S/c1-16(2)20-12-10-19(11-13-20)15-26(24,25)17(3)21(23)22(4)14-18-8-6-5-7-9-18/h5-13,16-17H,14-15H2,1-4H3
InChIKeyHWVJTEDHVVXQQJ-UHFFFAOYSA-N
XLogP3.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-benzyl-2-[(2-chlorophenyl)methylsulfonyl]-N-methylpropanamide
CID 51946927
(2R)-N-benzyl-N-methyl-2-[(1-methyl-2-oxo-4-pyridinyl)methylsulfonyl]propanamide
CID 51962041
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 60631160
3-amino-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 62671042
N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]acetamide
CID 112992432
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
3-benzylsulfonylbutan-2-one
CID 64644087
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231087
(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(3-methylphenyl)methylsulfonyl]propanamide
CID 51954078
1,3-dimethyl-1-[(4-propan-2-ylphenyl)methyl]urea
CID 47127099
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide?
The IUPAC name of N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide (CID 42961408) is N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide is CC(C)c1ccc(CS(=O)(=O)C(C)C(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide?
The InChIKey is HWVJTEDHVVXQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-16(2)20-12-10-19(11-13-20)15-26(24,25)17(3)21(23)22(4)14-18-8-6-5-7-9-18/h5-13,16-17H,14-15H2,1-4H3.
What are the key properties of N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide?
N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide has a molecular weight of 373.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 42961408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).