N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride

C17H27ClN4O4S — CID 119383883

IUPACN-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCN)CC2)cc1.Cl
InChIInChI=1S/C17H26N4O4S.ClH/c1-14-2-4-15(5-3-14)26(24,25)21-12-10-20(11-13-21)17(23)7-6-16(22)19-9-8-18;/h2-5H,6-13,18H2,1H3,(H,19,22);1H
InChIKeyQZOMZRQWCKRTCL-UHFFFAOYSA-N
MW418.95 g/mol
LogP0.10
Rot. Bonds7

About N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride

N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride (PubChem CID 119383883) has the molecular formula C17H27ClN4O4S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride
PubChem CID119383883
Molecular FormulaC17H27ClN4O4S
Molecular Weight418.95 g/mol
Exact Mass418.14
IUPAC NameN-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCN)CC2)cc1.Cl
InChIInChI=1S/C17H26N4O4S.ClH/c1-14-2-4-15(5-3-14)26(24,25)21-12-10-20(11-13-21)17(23)7-6-16(22)19-9-8-18;/h2-5H,6-13,18H2,1H3,(H,19,22);1H
InChIKeyQZOMZRQWCKRTCL-UHFFFAOYSA-N
XLogP0.10
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 100648017
N-(3-cyclopentyloxypropyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 139000371
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 7964739
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 4965003
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride
CID 119501378

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride (CID 119383883) is N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCN)CC2)cc1.Cl.
What is the InChIKey of N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride?
The InChIKey is QZOMZRQWCKRTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S.ClH/c1-14-2-4-15(5-3-14)26(24,25)21-12-10-20(11-13-21)17(23)7-6-16(22)19-9-8-18;/h2-5H,6-13,18H2,1H3,(H,19,22);1H.
What are the key properties of N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride?
N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride has a molecular weight of 418.95 g/mol, XLogP of 0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride is sourced from PubChem (CID 119383883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).