3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

C11H15BrN2O2S — CID 62540771

IUPAC3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCN1)c1cccc(Br)c1
InChIInChI=1S/C11H15BrN2O2S/c12-9-3-1-5-11(7-9)17(15,16)14-8-10-4-2-6-13-10/h1,3,5,7,10,13-14H,2,4,6,8H2
InChIKeyNTTYXMWLTGGPGW-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.48
Rot. Bonds4

About 3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (PubChem CID 62540771) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
PubChem CID62540771
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCN1)c1cccc(Br)c1
InChIInChI=1S/C11H15BrN2O2S/c12-9-3-1-5-11(7-9)17(15,16)14-8-10-4-2-6-13-10/h1,3,5,7,10,13-14H,2,4,6,8H2
InChIKeyNTTYXMWLTGGPGW-UHFFFAOYSA-N
XLogP1.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974293
3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974220
3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615
3-propanoyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974575
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62540597
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide
CID 114295394
4-bromo-2-chloro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974161
3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
3,5-dichloro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 62540409
3-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide
CID 63422973
3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406414
3,4-dimethyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43120052

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (CID 62540771) is 3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCCN1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is NTTYXMWLTGGPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c12-9-3-1-5-11(7-9)17(15,16)14-8-10-4-2-6-13-10/h1,3,5,7,10,13-14H,2,4,6,8H2.
What are the key properties of 3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 319.22 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 62540771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).