2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide

C19H24N2O4S — CID 119956525

IUPAC2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C19H24N2O4S/c1-26(23,24)12-11-18(20)19(22)21-13-15-7-9-16(10-8-15)14-25-17-5-3-2-4-6-17/h2-10,18H,11-14,20H2,1H3,(H,21,22)
InChIKeyITHLHPAGHXVNKQ-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.64
Rot. Bonds9

About 2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide

2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide (PubChem CID 119956525) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
PubChem CID119956525
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NCc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C19H24N2O4S/c1-26(23,24)12-11-18(20)19(22)21-13-15-7-9-16(10-8-15)14-25-17-5-3-2-4-6-17/h2-10,18H,11-14,20H2,1H3,(H,21,22)
InChIKeyITHLHPAGHXVNKQ-UHFFFAOYSA-N
XLogP1.64
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-methoxy-N-[[4-(phenoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120985987
[4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid
CID 146417937
(2S)-2-amino-4-methyl-N-[(4-phenylmethoxyphenyl)methyl]pentanamide;hydrochloride
CID 119712185
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
2-amino-N-(2,2-diphenylethyl)-4-methylsulfonylbutanamide
CID 119956068
2-amino-N-benzylpentanamide
CID 11020044
(2S)-2-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]pentanamide
CID 153327338
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957205
2-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]pentanamide;hydrochloride
CID 119283180
2-amino-4-methylsulfonyl-N-(3-phenylbutyl)butanamide
CID 62987343
2-amino-N-[3-(4-methylphenoxy)propyl]-4-methylsulfonylbutanamide
CID 119957064

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide (CID 119956525) is 2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide is CS(=O)(=O)CCC(N)C(=O)NCc1ccc(COc2ccccc2)cc1.
What is the InChIKey of 2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide?
The InChIKey is ITHLHPAGHXVNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-26(23,24)12-11-18(20)19(22)21-13-15-7-9-16(10-8-15)14-25-17-5-3-2-4-6-17/h2-10,18H,11-14,20H2,1H3,(H,21,22).
What are the key properties of 2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide?
2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide has a molecular weight of 376.48 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 119956525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).