2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride

C12H19ClN2O4S — CID 119913396

IUPAC2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CCNS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C12H18N2O4S.ClH/c1-10(12(15)16)14(2)9-8-13-19(17,18)11-6-4-3-5-7-11;/h3-7,10,13H,8-9H2,1-2H3,(H,15,16);1H
InChIKeyPKXZOFHNNNGNAN-UHFFFAOYSA-N
MW322.81 g/mol
LogP0.79
Rot. Bonds7

About 2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride

2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride (PubChem CID 119913396) has the molecular formula C12H19ClN2O4S and a molecular weight of 322.81 g/mol. Its IUPAC name is 2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride
PubChem CID119913396
Molecular FormulaC12H19ClN2O4S
Molecular Weight322.81 g/mol
Exact Mass322.08
IUPAC Name2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CCNS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C12H18N2O4S.ClH/c1-10(12(15)16)14(2)9-8-13-19(17,18)11-6-4-3-5-7-11;/h3-7,10,13H,8-9H2,1-2H3,(H,15,16);1H
InChIKeyPKXZOFHNNNGNAN-UHFFFAOYSA-N
XLogP0.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid
CID 62627987
N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 113065032
(2R)-2-amino-N-[2-(benzenesulfonamido)ethyl]propanamide
CID 119279110
(2S)-4-(benzenesulfonamido)-2-bromobutanoic acid
CID 131850599
N-[3-[3-(benzenesulfonamido)propyl-methylamino]propyl]benzenesulfonamide
CID 58729767
4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62640402
2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid
CID 119209339
tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate
CID 91044020
4-[2-(dimethylamino)ethylsulfamoyl]-N-(1-phenylethyl)benzamide
CID 109060131
N-(2-iodoethyl)benzenesulfonamide
CID 68718657
N-[2-[butan-2-yl(methyl)amino]ethyl]-3-(hydroxymethyl)benzenesulfonamide
CID 106014183
2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid
CID 55096547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride (CID 119913396) is 2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)CCNS(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of 2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is PKXZOFHNNNGNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S.ClH/c1-10(12(15)16)14(2)9-8-13-19(17,18)11-6-4-3-5-7-11;/h3-7,10,13H,8-9H2,1-2H3,(H,15,16);1H.
What are the key properties of 2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride?
2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride has a molecular weight of 322.81 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).