5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide

C12H16BrN3O4S — CID 61016123

IUPAC5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16BrN3O4S/c1-15-6-4-10(5-7-15)14-21(19,20)12-8-9(13)2-3-11(12)16(17)18/h2-3,8,10,14H,4-7H2,1H3
InChIKeyNJGNVWPIVUIART-UHFFFAOYSA-N
MW378.25 g/mol
LogP1.73
Rot. Bonds4

About 5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide

5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide (PubChem CID 61016123) has the molecular formula C12H16BrN3O4S and a molecular weight of 378.25 g/mol. Its IUPAC name is 5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
PubChem CID61016123
Molecular FormulaC12H16BrN3O4S
Molecular Weight378.25 g/mol
Exact Mass377.00
IUPAC Name5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16BrN3O4S/c1-15-6-4-10(5-7-15)14-21(19,20)12-8-9(13)2-3-11(12)16(17)18/h2-3,8,10,14H,4-7H2,1H3
InChIKeyNJGNVWPIVUIART-UHFFFAOYSA-N
XLogP1.73
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
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

5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964575
5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide
CID 63363283
5-bromo-N-(3-ethoxycyclobutyl)-2-nitrobenzenesulfonamide
CID 102609499
2-amino-5-bromo-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54950213
4-bromo-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 116528485
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 115993380
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide
CID 82845629
2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 22772629
5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
CID 103835900
2,5-dibromo-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 60664808

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide (CID 61016123) is 5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide is CN1CCC(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide?
The InChIKey is NJGNVWPIVUIART-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S/c1-15-6-4-10(5-7-15)14-21(19,20)12-8-9(13)2-3-11(12)16(17)18/h2-3,8,10,14H,4-7H2,1H3.
What are the key properties of 5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide?
5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide has a molecular weight of 378.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61016123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).