4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide

C12H15BrN2O3S — CID 62732706

IUPAC4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCC1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2Br)C1
InChIInChI=1S/C12H15BrN2O3S/c1-8-4-5-15(7-8)12(16)10-6-9(19(14,17)18)2-3-11(10)13/h2-3,6,8H,4-5,7H2,1H3,(H2,14,17,18)
InChIKeyFNKUXAHQTKJNBC-UHFFFAOYSA-N
MW347.23 g/mol
LogP1.58
Rot. Bonds2

About 4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide

4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 62732706) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID62732706
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCC1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2Br)C1
InChIInChI=1S/C12H15BrN2O3S/c1-8-4-5-15(7-8)12(16)10-6-9(19(14,17)18)2-3-11(10)13/h2-3,6,8H,4-5,7H2,1H3,(H2,14,17,18)
InChIKeyFNKUXAHQTKJNBC-UHFFFAOYSA-N
XLogP1.58
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide
CID 9295119
4-bromo-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 60729832
4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 126768787
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
4-ethoxy-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 65386859
4-bromo-3-(4,4-dimethylpiperidine-1-carbonyl)benzenesulfonamide
CID 62922553
4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide
CID 31827988
3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide
CID 102560580
2-bromo-5-fluoro-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 63933947
[2,5-dibromo-4-(4-methylpiperidine-1-carbonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 30478701
3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide (CID 62732706) is 4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide is CC1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2Br)C1.
What is the InChIKey of 4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is FNKUXAHQTKJNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-8-4-5-15(7-8)12(16)10-6-9(19(14,17)18)2-3-11(10)13/h2-3,6,8H,4-5,7H2,1H3,(H2,14,17,18).
What are the key properties of 4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide?
4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 347.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 62732706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).