4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide

C13H19BrN2O2S — CID 98571467

IUPAC4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC[C@@H]2CCNC2)ccc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-10-8-12(2-3-13(10)14)19(17,18)16-7-5-11-4-6-15-9-11/h2-3,8,11,15-16H,4-7,9H2,1H3/t11-/m0/s1
InChIKeyPRWBYUXFTJYILU-NSHDSACASA-N
MW347.28 g/mol
LogP2.04
Rot. Bonds5

About 4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide

4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide (PubChem CID 98571467) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
PubChem CID98571467
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC[C@@H]2CCNC2)ccc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-10-8-12(2-3-13(10)14)19(17,18)16-7-5-11-4-6-15-9-11/h2-3,8,11,15-16H,4-7,9H2,1H3/t11-/m0/s1
InChIKeyPRWBYUXFTJYILU-NSHDSACASA-N
XLogP2.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide 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

3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977436
4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977366
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977238
3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977230
3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977092
3-fluoro-4-(methanesulfonamido)-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977160
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443
2,3,5,6-tetramethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623439
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932
2-methyl-1,3-dioxo-N-(2-pyrrolidin-3-ylethyl)isoindole-5-sulfonamide;hydrochloride
CID 119977325
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide (CID 98571467) is 4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCC[C@@H]2CCNC2)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide?
The InChIKey is PRWBYUXFTJYILU-NSHDSACASA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-10-8-12(2-3-13(10)14)19(17,18)16-7-5-11-4-6-15-9-11/h2-3,8,11,15-16H,4-7,9H2,1H3/t11-/m0/s1.
What are the key properties of 4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide?
4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 98571467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).