N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

C18H19BrN2O4S — CID 55346284

IUPACN-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cc1Br
InChIInChI=1S/C18H19BrN2O4S/c1-25-17-8-7-14(12-16(17)19)20-26(23,24)15-6-4-5-13(11-15)18(22)21-9-2-3-10-21/h4-8,11-12,20H,2-3,9-10H2,1H3
InChIKeyUEMQARNROCLIHV-UHFFFAOYSA-N
MW439.33 g/mol
LogP3.49
Rot. Bonds5

About N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 55346284) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID55346284
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC NameN-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cc1Br
InChIInChI=1S/C18H19BrN2O4S/c1-25-17-8-7-14(12-16(17)19)20-26(23,24)15-6-4-5-13(11-15)18(22)21-9-2-3-10-21/h4-8,11-12,20H,2-3,9-10H2,1H3
InChIKeyUEMQARNROCLIHV-UHFFFAOYSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromo-4-methoxyphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 27648289
methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946370
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892
N-(3-methylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 24981729
N-(3-bromo-4-ethoxyphenyl)-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 43001746
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079
N-(4-acetylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946202
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887
3-[(3-bromo-4-methoxyphenyl)sulfamoyl]-N-(2-chlorophenyl)benzamide
CID 26575177
N-(4-tert-butylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946378
N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide
CID 26159299
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (CID 55346284) is N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is UEMQARNROCLIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-25-17-8-7-14(12-16(17)19)20-26(23,24)15-6-4-5-13(11-15)18(22)21-9-2-3-10-21/h4-8,11-12,20H,2-3,9-10H2,1H3.
What are the key properties of N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 439.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 55346284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).