4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride

C14H24Cl3N3O2S — CID 119994425

IUPAC4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C14H22ClN3O2S.2ClH/c1-12-11-13(15)3-4-14(12)21(19,20)17-5-2-8-18-9-6-16-7-10-18;;/h3-4,11,16-17H,2,5-10H2,1H3;2*1H
InChIKeyFCCIEZYGEAAJCQ-UHFFFAOYSA-N
MW404.79 g/mol
LogP2.07
Rot. Bonds6

About 4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride

4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride (PubChem CID 119994425) has the molecular formula C14H24Cl3N3O2S and a molecular weight of 404.79 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
PubChem CID119994425
Molecular FormulaC14H24Cl3N3O2S
Molecular Weight404.79 g/mol
Exact Mass403.07
IUPAC Name4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C14H22ClN3O2S.2ClH/c1-12-11-13(15)3-4-14(12)21(19,20)17-5-2-8-18-9-6-16-7-10-18;;/h3-4,11,16-17H,2,5-10H2,1H3;2*1H
InChIKeyFCCIEZYGEAAJCQ-UHFFFAOYSA-N
XLogP2.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706365
4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994560
4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120707438
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247
2-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966622
4-chloro-N-(3-piperazin-1-ylpropyl)naphthalene-1-sulfonamide;dihydrochloride
CID 119994715
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994439
4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 116527840
2-fluoro-6-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706459
4-fluoro-2,6-dimethyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 120706430
2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride (CID 119994425) is 4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride is Cc1cc(Cl)ccc1S(=O)(=O)NCCCN1CCNCC1.Cl.Cl.
What is the InChIKey of 4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The InChIKey is FCCIEZYGEAAJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S.2ClH/c1-12-11-13(15)3-4-14(12)21(19,20)17-5-2-8-18-9-6-16-7-10-18;;/h3-4,11,16-17H,2,5-10H2,1H3;2*1H.
What are the key properties of 4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride has a molecular weight of 404.79 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 119994425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).