N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide

C14H19BrN2O4S — CID 171743231

IUPACN-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCC1CCC(Br)CC1
InChIInChI=1S/C14H19BrN2O4S/c15-12-7-5-11(6-8-12)9-10-16-22(20,21)14-4-2-1-3-13(14)17(18)19/h1-4,11-12,16H,5-10H2
InChIKeyITIANVZPIBDFGG-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.22
Rot. Bonds6

About N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide

N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 171743231) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID171743231
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC NameN-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCC1CCC(Br)CC1
InChIInChI=1S/C14H19BrN2O4S/c15-12-7-5-11(6-8-12)9-10-16-22(20,21)14-4-2-1-3-13(14)17(18)19/h1-4,11-12,16H,5-10H2
InChIKeyITIANVZPIBDFGG-UHFFFAOYSA-N
XLogP3.22
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.22
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-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
N-(2-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75484910
N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 33145151
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzenesulfonamide
CID 103270198
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-(3-cyclohexyloxypropyl)-2-nitrobenzenesulfonamide
CID 26541449
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
2-nitro-N-[2-[6-[2-[(2-nitrophenyl)sulfonylamino]ethyl]-2-pyridinyl]ethyl]benzenesulfonamide
CID 22506600
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide (CID 171743231) is N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCC1CCC(Br)CC1.
What is the InChIKey of N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is ITIANVZPIBDFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c15-12-7-5-11(6-8-12)9-10-16-22(20,21)14-4-2-1-3-13(14)17(18)19/h1-4,11-12,16H,5-10H2.
What are the key properties of N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide?
N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 391.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 171743231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).