4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride

C13H20BrClN2O3S — CID 119977366

IUPAC4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)NCCC2CCNC2)ccc1Br.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-19-13-8-11(2-3-12(13)14)20(17,18)16-7-5-10-4-6-15-9-10;/h2-3,8,10,15-16H,4-7,9H2,1H3;1H
InChIKeyXZKSQGIPWDGEJA-UHFFFAOYSA-N
MW399.74 g/mol
LogP2.16
Rot. Bonds6

About 4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride

4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride (PubChem CID 119977366) has the molecular formula C13H20BrClN2O3S and a molecular weight of 399.74 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
PubChem CID119977366
Molecular FormulaC13H20BrClN2O3S
Molecular Weight399.74 g/mol
Exact Mass398.01
IUPAC Name4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)NCCC2CCNC2)ccc1Br.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-19-13-8-11(2-3-12(13)14)20(17,18)16-7-5-10-4-6-15-9-10;/h2-3,8,10,15-16H,4-7,9H2,1H3;1H
InChIKeyXZKSQGIPWDGEJA-UHFFFAOYSA-N
XLogP2.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98571467
3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977238
3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977436
4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 120709577
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
4-(4-methoxyphenoxy)-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977148
2-methyl-1,3-dioxo-N-(2-pyrrolidin-3-ylethyl)isoindole-5-sulfonamide;hydrochloride
CID 119977325
4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120724741
4-chloro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624523
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932
3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977230
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119558527

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride (CID 119977366) is 4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride is COc1cc(S(=O)(=O)NCCC2CCNC2)ccc1Br.Cl.
What is the InChIKey of 4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The InChIKey is XZKSQGIPWDGEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S.ClH/c1-19-13-8-11(2-3-12(13)14)20(17,18)16-7-5-10-4-6-15-9-10;/h2-3,8,10,15-16H,4-7,9H2,1H3;1H.
What are the key properties of 4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride has a molecular weight of 399.74 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119977366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).