3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide

C12H12BrClN2O2S — CID 106546394

IUPAC3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
SMILESCn1cccc1CNS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H12BrClN2O2S/c1-16-6-2-3-9(16)8-15-19(17,18)10-4-5-12(14)11(13)7-10/h2-7,15H,8H2,1H3
InChIKeyAIHYFKASUBTLRV-UHFFFAOYSA-N
MW363.66 g/mol
LogP2.92
Rot. Bonds4

About 3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide

3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide (PubChem CID 106546394) has the molecular formula C12H12BrClN2O2S and a molecular weight of 363.66 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
PubChem CID106546394
Molecular FormulaC12H12BrClN2O2S
Molecular Weight363.66 g/mol
Exact Mass361.95
IUPAC Name3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
SMILESCn1cccc1CNS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H12BrClN2O2S/c1-16-6-2-3-9(16)8-15-19(17,18)10-4-5-12(14)11(13)7-10/h2-7,15H,8H2,1H3
InChIKeyAIHYFKASUBTLRV-UHFFFAOYSA-N
XLogP2.92
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.66
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 106415843
3-bromo-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 106546637
2-bromo-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 113245563
3-bromo-4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 106610688
4-acetyl-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 103710698
3-acetyl-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 103710722
4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid
CID 106415051
4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 103721191
N-[(1-methylpyrrol-2-yl)methyl]-3-propanoylbenzenesulfonamide
CID 103823772
3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 106612374
3-bromo-4-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106612272
3-bromo-4-chloro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 106546244

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide (CID 106546394) is 3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide is Cn1cccc1CNS(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The InChIKey is AIHYFKASUBTLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2S/c1-16-6-2-3-9(16)8-15-19(17,18)10-4-5-12(14)11(13)7-10/h2-7,15H,8H2,1H3.
What are the key properties of 3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide has a molecular weight of 363.66 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106546394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).