3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride

C18H23ClN2O4S — CID 120501352

IUPAC3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride
SMILESCC(N)C(C)C(=O)Nc1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1.Cl
InChIInChI=1S/C18H22N2O4S.ClH/c1-12(13(2)19)18(21)20-14-7-9-15(10-8-14)24-16-5-4-6-17(11-16)25(3,22)23;/h4-13H,19H2,1-3H3,(H,20,21);1H
InChIKeyCZMKVSLCKSEYTG-UHFFFAOYSA-N
MW398.91 g/mol
LogP3.23
Rot. Bonds6

About 3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride

3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride (PubChem CID 120501352) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride
PubChem CID120501352
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Name3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride
SMILESCC(N)C(C)C(=O)Nc1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1.Cl
InChIInChI=1S/C18H22N2O4S.ClH/c1-12(13(2)19)18(21)20-14-7-9-15(10-8-14)24-16-5-4-6-17(11-16)25(3,22)23;/h4-13H,19H2,1-3H3,(H,20,21);1H
InChIKeyCZMKVSLCKSEYTG-UHFFFAOYSA-N
XLogP3.23
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 43807091
N-[4-(3-methylsulfonylphenoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119331518
2-(2-methoxyethylamino)-N-[4-(3-methylsulfonylphenoxy)phenyl]acetamide
CID 119797567
N-[4-(3-methylsulfonylphenoxy)phenyl]pyrrolidine-2-carboxamide
CID 119331523
1-[2-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 43807088
1-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[4-(3-methylsulfonylphenoxy)phenyl]urea
CID 146125583
(2R,3S)-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]morpholine-3-carboxamide
CID 120934345
3-amino-2-methyl-N-(6-phenoxy-3-pyridinyl)butanamide
CID 120502960
3-amino-N-[6-(3-bromophenoxy)-3-pyridinyl]-2-methylbutanamide
CID 120503580
2-[4-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 63803153
3-amino-2-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 113416059
3-amino-2-methyl-N-[4-(3-methylbutoxy)phenyl]butanamide
CID 120501367

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride (CID 120501352) is 3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride is CC(N)C(C)C(=O)Nc1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1.Cl.
What is the InChIKey of 3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride?
The InChIKey is CZMKVSLCKSEYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S.ClH/c1-12(13(2)19)18(21)20-14-7-9-15(10-8-14)24-16-5-4-6-17(11-16)25(3,22)23;/h4-13H,19H2,1-3H3,(H,20,21);1H.
What are the key properties of 3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride?
3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride has a molecular weight of 398.91 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[4-(3-methylsulfonylphenoxy)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 120501352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).