(2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride

C17H28ClN3O4S — CID 119296363

IUPAC(2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1.Cl
InChIInChI=1S/C17H27N3O4S.ClH/c1-12(2)16(18)17(21)19-10-13-5-7-15(8-6-13)25(22,23)20-11-14-4-3-9-24-14;/h5-8,12,14,16,20H,3-4,9-11,18H2,1-2H3,(H,19,21);1H/t14?,16-;/m0./s1
InChIKeyZTQKXZKGVVBPJU-OIBOYYEISA-N
MW405.95 g/mol
LogP1.17
Rot. Bonds8

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

(2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride (PubChem CID 119296363) has the molecular formula C17H28ClN3O4S and a molecular weight of 405.95 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride
PubChem CID119296363
Molecular FormulaC17H28ClN3O4S
Molecular Weight405.95 g/mol
Exact Mass405.15
IUPAC Name(2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1.Cl
InChIInChI=1S/C17H27N3O4S.ClH/c1-12(2)16(18)17(21)19-10-13-5-7-15(8-6-13)25(22,23)20-11-14-4-3-9-24-14;/h5-8,12,14,16,20H,3-4,9-11,18H2,1-2H3,(H,19,21);1H/t14?,16-;/m0./s1
InChIKeyZTQKXZKGVVBPJU-OIBOYYEISA-N
XLogP1.17
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119736096
4-amino-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride
CID 119296365
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
(Z)-3-cyclopropyl-N-[[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]methyl]but-2-enamide
CID 52515314
3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]furan-2-carboxamide
CID 47058818
N-(3-amino-4-methylpentyl)-N-methyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119658054
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46478512
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-(pyridin-4-ylmethyl)benzamide
CID 9117546
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 110965313
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119517490

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride (CID 119296363) is (2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride is CC(C)[C@H](N)C(=O)NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride?
The InChIKey is ZTQKXZKGVVBPJU-OIBOYYEISA-N. The full InChI is InChI=1S/C17H27N3O4S.ClH/c1-12(2)16(18)17(21)19-10-13-5-7-15(8-6-13)25(22,23)20-11-14-4-3-9-24-14;/h5-8,12,14,16,20H,3-4,9-11,18H2,1-2H3,(H,19,21);1H/t14?,16-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride?
(2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 119296363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).