4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride

C18H24Cl2N4O3S — CID 120641426

IUPAC4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1.Cl.Cl
InChIInChI=1S/C18H22N4O3S.2ClH/c1-13-2-3-14(19)12-17(13)18(23)22-10-8-21(9-11-22)15-4-6-16(7-5-15)26(20,24)25;;/h2-7,12H,8-11,19H2,1H3,(H2,20,24,25);2*1H
InChIKeyQQNLIQXLSZCUMA-UHFFFAOYSA-N
MW447.39 g/mol
LogP2.03
Rot. Bonds3

About 4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride

4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride (PubChem CID 120641426) has the molecular formula C18H24Cl2N4O3S and a molecular weight of 447.39 g/mol. Its IUPAC name is 4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
PubChem CID120641426
Molecular FormulaC18H24Cl2N4O3S
Molecular Weight447.39 g/mol
Exact Mass446.09
IUPAC Name4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1.Cl.Cl
InChIInChI=1S/C18H22N4O3S.2ClH/c1-13-2-3-14(19)12-17(13)18(23)22-10-8-21(9-11-22)15-4-6-16(7-5-15)26(20,24)25;;/h2-7,12H,8-11,19H2,1H3,(H2,20,24,25);2*1H
InChIKeyQQNLIQXLSZCUMA-UHFFFAOYSA-N
XLogP2.03
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
(5-amino-2-methylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 120639741
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626677
[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 59822763
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 119843903
3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120625090
(5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
CID 120641996

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride?
The IUPAC name of 4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride (CID 120641426) is 4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride?
The canonical SMILES for 4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride is Cc1ccc(N)cc1C(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1.Cl.Cl.
What is the InChIKey of 4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride?
The InChIKey is QQNLIQXLSZCUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S.2ClH/c1-13-2-3-14(19)12-17(13)18(23)22-10-8-21(9-11-22)15-4-6-16(7-5-15)26(20,24)25;;/h2-7,12H,8-11,19H2,1H3,(H2,20,24,25);2*1H.
What are the key properties of 4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride?
4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride has a molecular weight of 447.39 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 120641426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).