3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide

C12H18BrN3O2S — CID 80554293

IUPAC3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CCCNC2)c(Br)c1
InChIInChI=1S/C12H18BrN3O2S/c13-11-6-10(19(14,17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h3-4,6,9,15-16H,1-2,5,7-8H2,(H2,14,17,18)
InChIKeyLZZFZFFCKXPEJX-UHFFFAOYSA-N
MW348.27 g/mol
LogP1.51
Rot. Bonds4

About 3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide

3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide (PubChem CID 80554293) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is 3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide
PubChem CID80554293
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Name3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CCCNC2)c(Br)c1
InChIInChI=1S/C12H18BrN3O2S/c13-11-6-10(19(14,17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h3-4,6,9,15-16H,1-2,5,7-8H2,(H2,14,17,18)
InChIKeyLZZFZFFCKXPEJX-UHFFFAOYSA-N
XLogP1.51
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide
CID 43745614
(3R)-N-(2-bromo-4-sulfamoylphenyl)piperidine-3-carboxamide
CID 81125256
(3S)-N-(2-bromo-4-sulfamoylphenyl)piperidine-3-carboxamide
CID 81125110
4-[(piperidin-3-ylmethylamino)methyl]benzenesulfonamide
CID 80553043
5-bromo-2-(piperidin-3-ylmethylamino)benzamide
CID 114893913
6-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 80553709
4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968667
2-bromo-6-(piperidin-3-ylmethylamino)benzamide
CID 114884738
4-amino-3-(cyclopentylmethylamino)benzenesulfonamide
CID 82907537
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide
CID 119559099
3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615
3-(cyclohexylmethylamino)-4-methylbenzenesulfonamide
CID 43744206

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide?
The IUPAC name of 3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide (CID 80554293) is 3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(NCC2CCCNC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide?
The InChIKey is LZZFZFFCKXPEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c13-11-6-10(19(14,17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h3-4,6,9,15-16H,1-2,5,7-8H2,(H2,14,17,18).
What are the key properties of 3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide?
3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide has a molecular weight of 348.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 80554293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).