N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide

C14H18N2O4S — CID 805384

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCC1=CCCCC1
InChIInChI=1S/C14H18N2O4S/c17-16(18)13-8-4-5-9-14(13)21(19,20)15-11-10-12-6-2-1-3-7-12/h4-6,8-9,15H,1-3,7,10-11H2
InChIKeyYKWNGKMJKKERJD-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.76
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide

N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 805384) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID805384
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCC1=CCCCC1
InChIInChI=1S/C14H18N2O4S/c17-16(18)13-8-4-5-9-14(13)21(19,20)15-11-10-12-6-2-1-3-7-12/h4-6,8-9,15H,1-3,7,10-11H2
InChIKeyYKWNGKMJKKERJD-UHFFFAOYSA-N
XLogP2.76
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide
CID 103844648
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 126032316
2-nitro-N-[2-[6-[2-[(2-nitrophenyl)sulfonylamino]ethyl]-2-pyridinyl]ethyl]benzenesulfonamide
CID 22506600
2-[2-(cyclohexen-1-yl)ethylamino]-N-ethylbenzenesulfonamide
CID 61147344
2-(cyclopenten-1-yl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 113334945
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide
CID 116528282
5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
CID 115469617
2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
CID 107853612
2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694275
N-(3-cyclohexyloxypropyl)-2-nitrobenzenesulfonamide
CID 26541449

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide (CID 805384) is N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is YKWNGKMJKKERJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-16(18)13-8-4-5-9-14(13)21(19,20)15-11-10-12-6-2-1-3-7-12/h4-6,8-9,15H,1-3,7,10-11H2.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 310.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 805384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).