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

C13H15BrN2O2S — CID 113248631

IUPAC2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccn(C)c2)c(Br)c1
InChIInChI=1S/C13H15BrN2O2S/c1-10-3-4-13(12(14)7-10)19(17,18)15-8-11-5-6-16(2)9-11/h3-7,9,15H,8H2,1-2H3
InChIKeyGRLMSYUNSRIGFK-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.57
Rot. Bonds4

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

2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide (PubChem CID 113248631) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
PubChem CID113248631
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccn(C)c2)c(Br)c1
InChIInChI=1S/C13H15BrN2O2S/c1-10-3-4-13(12(14)7-10)19(17,18)15-8-11-5-6-16(2)9-11/h3-7,9,15H,8H2,1-2H3
InChIKeyGRLMSYUNSRIGFK-UHFFFAOYSA-N
XLogP2.57
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
CID 106390601
2-bromo-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 113248637
2-bromo-N-[(4-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 51888410
2,4-dimethyl-N-[2-(1-methylpyrrol-3-yl)ethyl]benzenesulfonamide
CID 110789248
2-chloro-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110782630
3,4-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110782569
2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120724258
2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
CID 106390616
2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47235685
2-bromo-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 60732174
2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60824533
2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide (CID 113248631) is 2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccn(C)c2)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide?
The InChIKey is GRLMSYUNSRIGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-10-3-4-13(12(14)7-10)19(17,18)15-8-11-5-6-16(2)9-11/h3-7,9,15H,8H2,1-2H3.
What are the key properties of 2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide?
2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide has a molecular weight of 343.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 113248631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).