2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride

C13H20BrClN2O2S — CID 120723543

IUPAC2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCC[C@H]2CCCN2)c(Br)c1.Cl
InChIInChI=1S/C13H19BrN2O2S.ClH/c1-10-4-5-13(12(14)9-10)19(17,18)16-8-6-11-3-2-7-15-11;/h4-5,9,11,15-16H,2-3,6-8H2,1H3;1H/t11-;/m1./s1
InChIKeyOYPPSWGTIOYTKA-RFVHGSKJSA-N
MW383.74 g/mol
LogP2.60
Rot. Bonds5

About 2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride

2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 120723543) has the molecular formula C13H20BrClN2O2S and a molecular weight of 383.74 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
PubChem CID120723543
Molecular FormulaC13H20BrClN2O2S
Molecular Weight383.74 g/mol
Exact Mass382.01
IUPAC Name2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCC[C@H]2CCCN2)c(Br)c1.Cl
InChIInChI=1S/C13H19BrN2O2S.ClH/c1-10-4-5-13(12(14)9-10)19(17,18)16-8-6-11-3-2-7-15-11;/h4-5,9,11,15-16H,2-3,6-8H2,1H3;1H/t11-;/m1./s1
InChIKeyOYPPSWGTIOYTKA-RFVHGSKJSA-N
XLogP2.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.74
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794097
2-fluoro-5-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794247
4-bromo-2-chloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972468
5-fluoro-2-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723547
2,4-difluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972390
2-bromo-N-[2-[cyclopentyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 63317024
4-fluoro-2,6-dimethyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723520
2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971649
2,5-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972576
2-bromo-N-(2-cyclopentyloxyethyl)-4-methylbenzenesulfonamide
CID 61059078
2-methoxy-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972561
2,6-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723410

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride (CID 120723543) is 2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NCC[C@H]2CCCN2)c(Br)c1.Cl.
What is the InChIKey of 2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is OYPPSWGTIOYTKA-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H19BrN2O2S.ClH/c1-10-4-5-13(12(14)9-10)19(17,18)16-8-6-11-3-2-7-15-11;/h4-5,9,11,15-16H,2-3,6-8H2,1H3;1H/t11-;/m1./s1.
What are the key properties of 2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride?
2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 383.74 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120723543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).