2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride

C15H23ClN2O5S — CID 119913515

IUPAC2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCCN(C)C(C)C(=O)O)cc1.Cl
InChIInChI=1S/C15H22N2O5S.ClH/c1-11(15(19)20)17(3)9-4-10-23(21,22)14-7-5-13(6-8-14)16-12(2)18;/h5-8,11H,4,9-10H2,1-3H3,(H,16,18)(H,19,20);1H
InChIKeyGKEUHTDKJFLEIQ-UHFFFAOYSA-N
MW378.88 g/mol
LogP1.64
Rot. Bonds8

About 2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride

2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride (PubChem CID 119913515) has the molecular formula C15H23ClN2O5S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride
PubChem CID119913515
Molecular FormulaC15H23ClN2O5S
Molecular Weight378.88 g/mol
Exact Mass378.10
IUPAC Name2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCCN(C)C(C)C(=O)O)cc1.Cl
InChIInChI=1S/C15H22N2O5S.ClH/c1-11(15(19)20)17(3)9-4-10-23(21,22)14-7-5-13(6-8-14)16-12(2)18;/h5-8,11H,4,9-10H2,1-3H3,(H,16,18)(H,19,20);1H
InChIKeyGKEUHTDKJFLEIQ-UHFFFAOYSA-N
XLogP1.64
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid
CID 55096547
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913063
2-(N-(4-acetamidophenyl)sulfonylanilino)propanoic acid
CID 50889074
3-(4-acetamidophenyl)sulfonylpropyl acetate
CID 86188958
2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid
CID 119208731
N-[4-[2-(ethylamino)ethylsulfonyl]phenyl]acetamide
CID 95473955
2-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 62637248
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
3-(4-acetamidophenyl)sulfonyl-N,N-dipropylpropanamide
CID 110416392
2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913396
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid
CID 62627813

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride (CID 119913515) is 2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride is CC(=O)Nc1ccc(S(=O)(=O)CCCN(C)C(C)C(=O)O)cc1.Cl.
What is the InChIKey of 2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is GKEUHTDKJFLEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S.ClH/c1-11(15(19)20)17(3)9-4-10-23(21,22)14-7-5-13(6-8-14)16-12(2)18;/h5-8,11H,4,9-10H2,1-3H3,(H,16,18)(H,19,20);1H.
What are the key properties of 2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride?
2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride has a molecular weight of 378.88 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).