N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide

C21H25BrN2O4S — CID 43001746

IUPACN-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC(C)C3)c2)cc1Br
InChIInChI=1S/C21H25BrN2O4S/c1-3-28-20-10-9-17(13-19(20)22)23-29(26,27)18-8-4-7-16(12-18)21(25)24-11-5-6-15(2)14-24/h4,7-10,12-13,15,23H,3,5-6,11,14H2,1-2H3
InChIKeyTVFFZHBHCBNFIE-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.52
Rot. Bonds6

About N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide

N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide (PubChem CID 43001746) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
PubChem CID43001746
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC NameN-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC(C)C3)c2)cc1Br
InChIInChI=1S/C21H25BrN2O4S/c1-3-28-20-10-9-17(13-19(20)22)23-29(26,27)18-8-4-7-16(12-18)21(25)24-11-5-6-15(2)14-24/h4,7-10,12-13,15,23H,3,5-6,11,14H2,1-2H3
InChIKeyTVFFZHBHCBNFIE-UHFFFAOYSA-N
XLogP4.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylpiperidine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 109065600
N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 55346284
N-ethyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 46798331
4-bromo-N-[3-(3-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 18160418
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 9314938
3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55370420
3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 26641485
N-(2-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzamide
CID 109056550
N-(3-methylbutyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 109065260
3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 37044050
3-(3-aminopiperidine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 119380154
N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 99956462

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide (CID 43001746) is N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide is CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC(C)C3)c2)cc1Br.
What is the InChIKey of N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide?
The InChIKey is TVFFZHBHCBNFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-3-28-20-10-9-17(13-19(20)22)23-29(26,27)18-8-4-7-16(12-18)21(25)24-11-5-6-15(2)14-24/h4,7-10,12-13,15,23H,3,5-6,11,14H2,1-2H3.
What are the key properties of N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide?
N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide has a molecular weight of 481.41 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 43001746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).