3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride

C13H19BrCl2N2O3S — CID 120723013

IUPAC3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NC1CNCCC1C.Cl
InChIInChI=1S/C13H18BrClN2O3S.ClH/c1-8-3-4-16-7-11(8)17-21(18,19)12-6-9(15)5-10(14)13(12)20-2;/h5-6,8,11,16-17H,3-4,7H2,1-2H3;1H
InChIKeyRMTVYHSFPUQOLG-UHFFFAOYSA-N
MW434.18 g/mol
LogP2.81
Rot. Bonds4

About 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride

3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride (PubChem CID 120723013) has the molecular formula C13H19BrCl2N2O3S and a molecular weight of 434.18 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
PubChem CID120723013
Molecular FormulaC13H19BrCl2N2O3S
Molecular Weight434.18 g/mol
Exact Mass431.97
IUPAC Name3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NC1CNCCC1C.Cl
InChIInChI=1S/C13H18BrClN2O3S.ClH/c1-8-3-4-16-7-11(8)17-21(18,19)12-6-9(15)5-10(14)13(12)20-2;/h5-6,8,11,16-17H,3-4,7H2,1-2H3;1H
InChIKeyRMTVYHSFPUQOLG-UHFFFAOYSA-N
XLogP2.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.18
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-chloro-2-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 39668329
(3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 171357933
3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide
CID 55902502
3-bromo-5-chloro-2-methoxy-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]benzenesulfonamide
CID 112826110
(3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine
CID 124403993
[4-(3-Bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-cyclopropylmethanone
CID 32084433
3-bromo-5-chloro-N-[2-(dimethylamino)-1-phenylethyl]-2-methoxybenzenesulfonamide
CID 24245635
3-bromo-5-chloro-2-methoxy-N-[(2R)-3-methyl-2-morpholin-4-ylbutyl]benzenesulfonamide
CID 25566785
3-bromo-5-chloro-2-methoxy-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]benzenesulfonamide
CID 25566790
1-(3-Bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 31672262
1-(3-Bromo-5-chloro-2-methoxyphenyl)sulfonylazepane
CID 31673056
1-(3-Bromo-5-chloro-2-methoxyphenyl)sulfonyl-4-methylpiperazine
CID 31673105

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride (CID 120723013) is 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride is COc1c(Br)cc(Cl)cc1S(=O)(=O)NC1CNCCC1C.Cl.
What is the InChIKey of 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride?
The InChIKey is RMTVYHSFPUQOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O3S.ClH/c1-8-3-4-16-7-11(8)17-21(18,19)12-6-9(15)5-10(14)13(12)20-2;/h5-6,8,11,16-17H,3-4,7H2,1-2H3;1H.
What are the key properties of 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride?
3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride has a molecular weight of 434.18 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120723013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).