4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide

C11H13BrCl2N2O2S — CID 120709932

IUPAC4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCN(C1CCNC1)S(=O)(=O)c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C11H13BrCl2N2O2S/c1-16(7-4-5-15-6-7)19(17,18)9-3-2-8(12)10(13)11(9)14/h2-3,7,15H,4-6H2,1H3
InChIKeyHJGCZOVEYNXLGP-UHFFFAOYSA-N
MW388.11 g/mol
LogP2.74
Rot. Bonds3

About 4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide

4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide (PubChem CID 120709932) has the molecular formula C11H13BrCl2N2O2S and a molecular weight of 388.11 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
PubChem CID120709932
Molecular FormulaC11H13BrCl2N2O2S
Molecular Weight388.11 g/mol
Exact Mass385.93
IUPAC Name4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCN(C1CCNC1)S(=O)(=O)c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C11H13BrCl2N2O2S/c1-16(7-4-5-15-6-7)19(17,18)9-3-2-8(12)10(13)11(9)14/h2-3,7,15H,4-6H2,1H3
InChIKeyHJGCZOVEYNXLGP-UHFFFAOYSA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.11
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-chloro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 120999700
5-bromo-2,4-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 120709937
2-bromo-4-fluoro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297707
4-chloro-N-methyl-N-pyrrolidin-3-ylnaphthalene-1-sulfonamide;hydrochloride
CID 119978801
2,5-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298034
4-bromo-N-methyl-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 119979113
4-chloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298347
2,3,4-trifluoro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 55172954
2,6-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119978751
4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978996
5-chloro-N-methyl-N-pyrrolidin-3-ylthiophene-2-sulfonamide;hydrochloride
CID 119978813
2,4-dimethoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298346

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The IUPAC name of 4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide (CID 120709932) is 4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The canonical SMILES for 4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide is CN(C1CCNC1)S(=O)(=O)c1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The InChIKey is HJGCZOVEYNXLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrCl2N2O2S/c1-16(7-4-5-15-6-7)19(17,18)9-3-2-8(12)10(13)11(9)14/h2-3,7,15H,4-6H2,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide?
4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide has a molecular weight of 388.11 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 120709932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).