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

C15H23BrN2O2S — CID 106609304

IUPAC3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESCCCCN(CC1CCCN1)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C15H23BrN2O2S/c1-2-3-10-18(12-14-7-5-9-17-14)21(19,20)15-8-4-6-13(16)11-15/h4,6,8,11,14,17H,2-3,5,7,9-10,12H2,1H3
InChIKeyDWDRFYDAJBREIV-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.99
Rot. Bonds7

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

3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (PubChem CID 106609304) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is 3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
PubChem CID106609304
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC Name3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESCCCCN(CC1CCCN1)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C15H23BrN2O2S/c1-2-3-10-18(12-14-7-5-9-17-14)21(19,20)15-8-4-6-13(16)11-15/h4,6,8,11,14,17H,2-3,5,7,9-10,12H2,1H3
InChIKeyDWDRFYDAJBREIV-UHFFFAOYSA-N
XLogP2.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(piperidin-2-ylmethyl)-N-propylbenzenesulfonamide
CID 106630601
N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106609175
3-methyl-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608499
2,4-dibromo-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608617
2,5-dibromo-N-butyl-N-(pyrrolidin-2-ylmethyl)thiophene-3-sulfonamide
CID 106609340
N-ethyl-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607953
3-bromo-N-cyclopropyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 106630030
5-bromo-N-butyl-4-chloro-N-(pyrrolidin-2-ylmethyl)thiophene-2-sulfonamide
CID 106609210
3,4-difluoro-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608455
N-butyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-5-sulfonamide
CID 106609083
5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide
CID 106609031
2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106610463

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (CID 106609304) is 3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is CCCCN(CC1CCCN1)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is DWDRFYDAJBREIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-2-3-10-18(12-14-7-5-9-17-14)21(19,20)15-8-4-6-13(16)11-15/h4,6,8,11,14,17H,2-3,5,7,9-10,12H2,1H3.
What are the key properties of 3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 375.33 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106609304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).