3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide

C12H16BrN3O4S — CID 120586161

IUPAC3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
SMILESCC1CC(NS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)CCN1
InChIInChI=1S/C12H16BrN3O4S/c1-8-6-9(4-5-14-8)15-21(19,20)10-2-3-12(16(17)18)11(13)7-10/h2-3,7-9,14-15H,4-6H2,1H3
InChIKeyLTZWAJRFRYDWEP-UHFFFAOYSA-N
MW378.25 g/mol
LogP1.78
Rot. Bonds4

About 3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide

3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide (PubChem CID 120586161) has the molecular formula C12H16BrN3O4S and a molecular weight of 378.25 g/mol. Its IUPAC name is 3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
PubChem CID120586161
Molecular FormulaC12H16BrN3O4S
Molecular Weight378.25 g/mol
Exact Mass377.00
IUPAC Name3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
SMILESCC1CC(NS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)CCN1
InChIInChI=1S/C12H16BrN3O4S/c1-8-6-9(4-5-14-8)15-21(19,20)10-2-3-12(16(17)18)11(13)7-10/h2-3,7-9,14-15H,4-6H2,1H3
InChIKeyLTZWAJRFRYDWEP-UHFFFAOYSA-N
XLogP1.78
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 51.78
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'}

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Related Compounds

3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide
CID 120585700
4-chloro-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995700
3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960387
5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 120585645
4-bromo-3-chloro-N-(2-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120586097
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide
CID 119967656
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995714
3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide
CID 106995777
N-(2-methylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 106995719
N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120585680
3-fluoro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 106995675
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide (CID 120586161) is 3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide is CC1CC(NS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)CCN1.
What is the InChIKey of 3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide?
The InChIKey is LTZWAJRFRYDWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S/c1-8-6-9(4-5-14-8)15-21(19,20)10-2-3-12(16(17)18)11(13)7-10/h2-3,7-9,14-15H,4-6H2,1H3.
What are the key properties of 3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide?
3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide has a molecular weight of 378.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 120586161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).