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

C13H18BrClN2O3S — CID 120585984

IUPAC2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NC2CCNC(C)C2)cc1Cl
InChIInChI=1S/C13H18BrClN2O3S/c1-8-5-9(3-4-16-8)17-21(18,19)13-7-11(15)12(20-2)6-10(13)14/h6-9,16-17H,3-5H2,1-2H3
InChIKeyYFJPIADMSQTEQO-UHFFFAOYSA-N
MW397.72 g/mol
LogP2.53
Rot. Bonds4

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

2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 120585984) has the molecular formula C13H18BrClN2O3S and a molecular weight of 397.72 g/mol. Its IUPAC name is 2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID120585984
Molecular FormulaC13H18BrClN2O3S
Molecular Weight397.72 g/mol
Exact Mass395.99
IUPAC Name2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NC2CCNC(C)C2)cc1Cl
InChIInChI=1S/C13H18BrClN2O3S/c1-8-5-9(3-4-16-8)17-21(18,19)13-7-11(15)12(20-2)6-10(13)14/h6-9,16-17H,3-5H2,1-2H3
InChIKeyYFJPIADMSQTEQO-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120586052
4-methoxy-2-methyl-N-(2-methylpiperidin-4-yl)-5-propan-2-ylbenzenesulfonamide
CID 120713778
4-bromo-3-chloro-N-(2-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120586097
2,5-dichloro-N-(2-methylpiperidin-4-yl)thiophene-3-sulfonamide;hydrochloride
CID 120585748
3-fluoro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 106995675
5-chloro-4-methoxy-2-methyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 120707594
5-bromo-2-fluoro-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 120586069
2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982732
3-methoxy-N-(2-methylpiperidin-4-yl)thiophene-2-sulfonamide
CID 120586094
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982192
N-(3-aminocyclobutyl)-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 43597871
2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124686383

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide (CID 120585984) is 2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide is COc1cc(Br)c(S(=O)(=O)NC2CCNC(C)C2)cc1Cl.
What is the InChIKey of 2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is YFJPIADMSQTEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O3S/c1-8-5-9(3-4-16-8)17-21(18,19)13-7-11(15)12(20-2)6-10(13)14/h6-9,16-17H,3-5H2,1-2H3.
What are the key properties of 2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide?
2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 397.72 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 120585984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).