3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride

C18H20ClF2N3O3S — CID 119579238

IUPAC3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride
SMILESCC1CN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)CCN1.Cl
InChIInChI=1S/C18H19F2N3O3S.ClH/c1-12-11-23(8-7-21-12)18(24)13-3-2-4-14(9-13)22-27(25,26)15-5-6-16(19)17(20)10-15;/h2-6,9-10,12,21-22H,7-8,11H2,1H3;1H
InChIKeyAFOZPXSTCZAXOS-UHFFFAOYSA-N
MW431.89 g/mol
LogP2.62
Rot. Bonds4

About 3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride

3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride (PubChem CID 119579238) has the molecular formula C18H20ClF2N3O3S and a molecular weight of 431.89 g/mol. Its IUPAC name is 3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride
PubChem CID119579238
Molecular FormulaC18H20ClF2N3O3S
Molecular Weight431.89 g/mol
Exact Mass431.09
IUPAC Name3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride
SMILESCC1CN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)CCN1.Cl
InChIInChI=1S/C18H19F2N3O3S.ClH/c1-12-11-23(8-7-21-12)18(24)13-3-2-4-14(9-13)22-27(25,26)15-5-6-16(19)17(20)10-15;/h2-6,9-10,12,21-22H,7-8,11H2,1H3;1H
InChIKeyAFOZPXSTCZAXOS-UHFFFAOYSA-N
XLogP2.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-3-(3-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119580020
N-(3-methylphenyl)-3-(3-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119576776
3-fluoro-4-methyl-N-[3-(piperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 119402039
N-[3-(4-aminopiperidine-1-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide
CID 119375503
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 119485876
4-fluoro-N-[4-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 119578076
2-methyl-N-(3-methylphenyl)-5-(3-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 119578072
N-(3,4-difluorophenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063341
3-[(3,4-difluorophenyl)sulfonylamino]-N-piperidin-3-ylbenzamide;hydrochloride
CID 119427476
3-fluoro-4-methyl-N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 56544184
[(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone
CID 125169525
4-bromo-N-[3-(3-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 18160418

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride (CID 119579238) is 3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride is CC1CN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)CCN1.Cl.
What is the InChIKey of 3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is AFOZPXSTCZAXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S.ClH/c1-12-11-23(8-7-21-12)18(24)13-3-2-4-14(9-13)22-27(25,26)15-5-6-16(19)17(20)10-15;/h2-6,9-10,12,21-22H,7-8,11H2,1H3;1H.
What are the key properties of 3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride?
3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 431.89 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119579238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).