N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide

C12H15BrN2O4S — CID 80662439

IUPACN-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCC2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4S/c1-8-5-6-9(7-12(8)15(16)17)20(18,19)14-11-4-2-3-10(11)13/h5-7,10-11,14H,2-4H2,1H3
InChIKeyJPCSQUWQKKSWRH-UHFFFAOYSA-N
MW363.23 g/mol
LogP2.50
Rot. Bonds4

About N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide

N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 80662439) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID80662439
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC NameN-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCC2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4S/c1-8-5-6-9(7-12(8)15(16)17)20(18,19)14-11-4-2-3-10(11)13/h5-7,10-11,14H,2-4H2,1H3
InChIKeyJPCSQUWQKKSWRH-UHFFFAOYSA-N
XLogP2.50
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromocyclohexyl)-3,4-dimethylbenzenesulfonamide
CID 114297346
N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119986348
N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide
CID 106441042
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106441017
4-hydroxy-N-(2-methylcyclopentyl)-3-nitrobenzenesulfonamide
CID 63279541
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
3-bromo-N-(2-bromocyclopentyl)-4-chlorobenzenesulfonamide
CID 106606229
N-(2-bromocyclopentyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742266
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119985452

Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide (CID 80662439) is N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCCC2Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is JPCSQUWQKKSWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c1-8-5-6-9(7-12(8)15(16)17)20(18,19)14-11-4-2-3-10(11)13/h5-7,10-11,14H,2-4H2,1H3.
What are the key properties of N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 363.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 80662439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).