2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride

C13H19BrCl2N2O3S — CID 119965987

IUPAC2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
SMILESCOc1cc(Br)c(S(=O)(=O)N(C)C2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C13H18BrClN2O3S.ClH/c1-17(9-3-5-16-6-4-9)21(18,19)13-8-11(15)12(20-2)7-10(13)14;/h7-9,16H,3-6H2,1-2H3;1H
InChIKeyXHSRVWFOZOFHQE-UHFFFAOYSA-N
MW434.18 g/mol
LogP2.91
Rot. Bonds4

About 2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride

2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride (PubChem CID 119965987) has the molecular formula C13H19BrCl2N2O3S and a molecular weight of 434.18 g/mol. Its IUPAC name is 2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
PubChem CID119965987
Molecular FormulaC13H19BrCl2N2O3S
Molecular Weight434.18 g/mol
Exact Mass431.97
IUPAC Name2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
SMILESCOc1cc(Br)c(S(=O)(=O)N(C)C2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C13H18BrClN2O3S.ClH/c1-17(9-3-5-16-6-4-9)21(18,19)13-8-11(15)12(20-2)7-10(13)14;/h7-9,16H,3-6H2,1-2H3;1H
InChIKeyXHSRVWFOZOFHQE-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-fluoro-2-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 120707436
4-bromo-N,2,5-trimethyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965599
3-bromo-2-chloro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 120999700
5-bromo-2,4-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 120709937
3-bromo-4-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297854
N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide
CID 107172943
3-bromo-4-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 119965919
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine
CID 119970051
2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 43606930
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982192
2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124686383
2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 120585984

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride (CID 119965987) is 2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride is COc1cc(Br)c(S(=O)(=O)N(C)C2CCNCC2)cc1Cl.Cl.
What is the InChIKey of 2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The InChIKey is XHSRVWFOZOFHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O3S.ClH/c1-17(9-3-5-16-6-4-9)21(18,19)13-8-11(15)12(20-2)7-10(13)14;/h7-9,16H,3-6H2,1-2H3;1H.
What are the key properties of 2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride has a molecular weight of 434.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-4-methoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119965987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).