4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride

C14H21BrClN3O3S — CID 119472559

IUPAC4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride
SMILESCC1CNCCN1C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C14H20BrN3O3S.ClH/c1-11-9-16-7-8-18(11)14(19)10-17(2)22(20,21)13-5-3-12(15)4-6-13;/h3-6,11,16H,7-10H2,1-2H3;1H
InChIKeyYDAIKBQSIBVCMM-UHFFFAOYSA-N
MW426.76 g/mol
LogP1.31
Rot. Bonds4

About 4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride

4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride (PubChem CID 119472559) has the molecular formula C14H21BrClN3O3S and a molecular weight of 426.76 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride
PubChem CID119472559
Molecular FormulaC14H21BrClN3O3S
Molecular Weight426.76 g/mol
Exact Mass425.02
IUPAC Name4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride
SMILESCC1CNCCN1C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C14H20BrN3O3S.ClH/c1-11-9-16-7-8-18(11)14(19)10-17(2)22(20,21)13-5-3-12(15)4-6-13;/h3-6,11,16H,7-10H2,1-2H3;1H
InChIKeyYDAIKBQSIBVCMM-UHFFFAOYSA-N
XLogP1.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.76
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119471305
4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 124571632
1-(2-methylpiperazin-1-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 119470224
2-(dimethylamino)-1-(2-methylpiperazin-1-yl)ethanone
CID 79001882
(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 124571497
4-iodo-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018949
4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 71857995
3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473732
4-bromo-N-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119472846
5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one
CID 119470273
3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119470739
2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119470905

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride (CID 119472559) is 4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride is CC1CNCCN1C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1.Cl.
What is the InChIKey of 4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride?
The InChIKey is YDAIKBQSIBVCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3S.ClH/c1-11-9-16-7-8-18(11)14(19)10-17(2)22(20,21)13-5-3-12(15)4-6-13;/h3-6,11,16H,7-10H2,1-2H3;1H.
What are the key properties of 4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride?
4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride has a molecular weight of 426.76 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119472559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).