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

C13H18BrClN2O3S — CID 120723014

IUPAC3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NC1CNCCC1C
InChIInChI=1S/C13H18BrClN2O3S/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
InChIKeyPXQDKPYBTTYSGD-UHFFFAOYSA-N
MW397.72 g/mol
LogP2.39
Rot. Bonds4

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

3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide (PubChem CID 120723014) has the molecular formula C13H18BrClN2O3S and a molecular weight of 397.72 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide
PubChem CID120723014
Molecular FormulaC13H18BrClN2O3S
Molecular Weight397.72 g/mol
Exact Mass395.99
IUPAC Name3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NC1CNCCC1C
InChIInChI=1S/C13H18BrClN2O3S/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
InChIKeyPXQDKPYBTTYSGD-UHFFFAOYSA-N
XLogP2.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.72
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120723013
methyl 4-chloro-2-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
CID 120722836
5-bromo-2-methoxy-4-methyl-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722535
3-bromo-5-chloro-N-[2-(hydroxymethyl)cyclopentyl]-2-methoxybenzenesulfonamide
CID 103836067
N-[2-(aminomethyl)cyclopentyl]-3-bromo-5-chloro-2-methoxybenzenesulfonamide;hydrochloride
CID 119985656
2,5-dimethyl-N-(4-methylpiperidin-3-yl)furan-3-sulfonamide
CID 120723047
3,4-dichloro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120722990
3-chloro-2-methyl-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722895
2-bromo-4-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725133
2,5-dichloro-4-methoxy-N-[(3R,4S)-3-methylpiperidin-4-yl]benzenesulfonamide
CID 129467888
methyl 5-methyl-2-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
CID 120722598
5-chloro-N-(4-methylpiperidin-3-yl)-1-benzothiophene-2-sulfonamide
CID 120722540

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide (CID 120723014) is 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide is COc1c(Br)cc(Cl)cc1S(=O)(=O)NC1CNCCC1C.
What is the InChIKey of 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide?
The InChIKey is PXQDKPYBTTYSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O3S/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.
What are the key properties of 3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide?
3-bromo-5-chloro-2-methoxy-N-(4-methylpiperidin-3-yl)benzenesulfonamide has a molecular weight of 397.72 g/mol, XLogP of 2.39, 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 is sourced from PubChem (CID 120723014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).