5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide

C12H15BrN2O4S — CID 61016024

IUPAC5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCC1CCCC1
InChIInChI=1S/C12H15BrN2O4S/c13-10-5-6-11(15(16)17)12(7-10)20(18,19)14-8-9-3-1-2-4-9/h5-7,9,14H,1-4,8H2
InChIKeyARUDJEJOJCLIPG-UHFFFAOYSA-N
MW363.23 g/mol
LogP2.83
Rot. Bonds5

About 5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide

5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide (PubChem CID 61016024) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
PubChem CID61016024
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCC1CCCC1
InChIInChI=1S/C12H15BrN2O4S/c13-10-5-6-11(15(16)17)12(7-10)20(18,19)14-8-9-3-1-2-4-9/h5-7,9,14H,1-4,8H2
InChIKeyARUDJEJOJCLIPG-UHFFFAOYSA-N
XLogP2.83
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61047560
4-bromo-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 46406690
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 55210127
2-amino-N-(cyclopentylmethyl)-4-nitrobenzenesulfonamide
CID 62143603
5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
CID 103835900
5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 62159364
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide (CID 61016024) is 5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NCC1CCCC1.
What is the InChIKey of 5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide?
The InChIKey is ARUDJEJOJCLIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c13-10-5-6-11(15(16)17)12(7-10)20(18,19)14-8-9-3-1-2-4-9/h5-7,9,14H,1-4,8H2.
What are the key properties of 5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide?
5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide has a molecular weight of 363.23 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61016024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).