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

C19H24N2O3S — CID 120501173

IUPAC3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1cccc(CS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C19H24N2O3S/c1-14(15(2)20)19(22)21-18-10-6-9-17(11-18)13-25(23,24)12-16-7-4-3-5-8-16/h3-11,14-15H,12-13,20H2,1-2H3,(H,21,22)
InChIKeyPOEPWLCGAMOANQ-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.72
Rot. Bonds7

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

3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide (PubChem CID 120501173) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide
PubChem CID120501173
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1cccc(CS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C19H24N2O3S/c1-14(15(2)20)19(22)21-18-10-6-9-17(11-18)13-25(23,24)12-16-7-4-3-5-8-16/h3-11,14-15H,12-13,20H2,1-2H3,(H,21,22)
InChIKeyPOEPWLCGAMOANQ-UHFFFAOYSA-N
XLogP2.72
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide
CID 120501046
3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
CID 120501532
3-amino-N-(3-ethylphenyl)-2-methyl-3-phenylpropanamide
CID 80546422
(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide
CID 119756858
N-[3-(benzylsulfonylmethyl)phenyl]-2-(N-methylanilino)acetamide
CID 86962162
(2S)-2-benzylsulfonyl-N-phenylpropanamide
CID 51983101
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
N-[3-(benzylsulfonylmethyl)phenyl]-2-phenylbenzamide
CID 86961326
3-amino-2-methyl-N-[3-(methylsulfinylmethyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119790386
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide (CID 120501173) is 3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide is CC(N)C(C)C(=O)Nc1cccc(CS(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of 3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide?
The InChIKey is POEPWLCGAMOANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-14(15(2)20)19(22)21-18-10-6-9-17(11-18)13-25(23,24)12-16-7-4-3-5-8-16/h3-11,14-15H,12-13,20H2,1-2H3,(H,21,22).
What are the key properties of 3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide?
3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide has a molecular weight of 360.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide is sourced from PubChem (CID 120501173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).