3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide

C18H22N2O2S — CID 120501046

IUPAC3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1cccc(CS(=O)c2ccccc2)c1
InChIInChI=1S/C18H22N2O2S/c1-13(14(2)19)18(21)20-16-8-6-7-15(11-16)12-23(22)17-9-4-3-5-10-17/h3-11,13-14H,12,19H2,1-2H3,(H,20,21)
InChIKeyFZJJFCOODGVUQU-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.92
Rot. Bonds6

About 3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide

3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide (PubChem CID 120501046) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide
PubChem CID120501046
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1cccc(CS(=O)c2ccccc2)c1
InChIInChI=1S/C18H22N2O2S/c1-13(14(2)19)18(21)20-16-8-6-7-15(11-16)12-23(22)17-9-4-3-5-10-17/h3-11,13-14H,12,19H2,1-2H3,(H,20,21)
InChIKeyFZJJFCOODGVUQU-UHFFFAOYSA-N
XLogP2.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(benzenesulfinylmethyl)phenyl]acetamide
CID 166180703
3-amino-2-methyl-N-[3-(methylsulfinylmethyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119790386
3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide
CID 120501173
N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide
CID 86956484
1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea
CID 95975369
3-amino-N-(3-ethylphenyl)-2-methyl-3-phenylpropanamide
CID 80546422
3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
CID 120501532
2-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpentanamide
CID 119789921
5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119133863
(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
CID 119327234
3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide
CID 86813957
3-amino-2-methyl-3-phenyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]propanamide;hydrochloride
CID 119784239

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide (CID 120501046) is 3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide is CC(N)C(C)C(=O)Nc1cccc(CS(=O)c2ccccc2)c1.
What is the InChIKey of 3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide?
The InChIKey is FZJJFCOODGVUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13(14(2)19)18(21)20-16-8-6-7-15(11-16)12-23(22)17-9-4-3-5-10-17/h3-11,13-14H,12,19H2,1-2H3,(H,20,21).
What are the key properties of 3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide?
3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide has a molecular weight of 330.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide is sourced from PubChem (CID 120501046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).