3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide

C13H18BrN3O4S — CID 119979191

IUPAC3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCCNC2)cc1Br
InChIInChI=1S/C13H18BrN3O4S/c14-12-8-11(3-4-13(12)17(18)19)22(20,21)16-7-5-10-2-1-6-15-9-10/h3-4,8,10,15-16H,1-2,5-7,9H2
InChIKeyLWEVCEGBRDRTBB-UHFFFAOYSA-N
MW392.28 g/mol
LogP2.03
Rot. Bonds6

About 3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide

3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide (PubChem CID 119979191) has the molecular formula C13H18BrN3O4S and a molecular weight of 392.28 g/mol. Its IUPAC name is 3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
PubChem CID119979191
Molecular FormulaC13H18BrN3O4S
Molecular Weight392.28 g/mol
Exact Mass391.02
IUPAC Name3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCCNC2)cc1Br
InChIInChI=1S/C13H18BrN3O4S/c14-12-8-11(3-4-13(12)17(18)19)22(20,21)16-7-5-10-2-1-6-15-9-10/h3-4,8,10,15-16H,1-2,5-7,9H2
InChIKeyLWEVCEGBRDRTBB-UHFFFAOYSA-N
XLogP2.03
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)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-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977230
3,4-difluoro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 60895192
N-(2-piperidin-3-ylethyl)naphthalene-2-sulfonamide
CID 119979389
4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 60895182
N-(2-piperidin-3-ylethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 119979394
3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977436
3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968592
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 65343623
3-fluoro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 60895184
4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98571467

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide (CID 119979191) is 3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCCNC2)cc1Br.
What is the InChIKey of 3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide?
The InChIKey is LWEVCEGBRDRTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4S/c14-12-8-11(3-4-13(12)17(18)19)22(20,21)16-7-5-10-2-1-6-15-9-10/h3-4,8,10,15-16H,1-2,5-7,9H2.
What are the key properties of 3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide?
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide has a molecular weight of 392.28 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 119979191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).