N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide

C15H20N2O3S — CID 70864078

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)NCCC1=CCCCC1
InChIInChI=1S/C15H20N2O3S/c1-12-7-8-14(17(18)19)11-15(12)21(20)16-10-9-13-5-3-2-4-6-13/h5,7-8,11,16H,2-4,6,9-10H2,1H3
InChIKeyQXGUEFXJBODFMI-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.41
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide

N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide (PubChem CID 70864078) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide
PubChem CID70864078
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)NCCC1=CCCCC1
InChIInChI=1S/C15H20N2O3S/c1-12-7-8-14(17(18)19)11-15(12)21(20)16-10-9-13-5-3-2-4-6-13/h5,7-8,11,16H,2-4,6,9-10H2,1H3
InChIKeyQXGUEFXJBODFMI-UHFFFAOYSA-N
XLogP3.41
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17206798
N-[2-(cyclohexen-1-yl)ethyl]-1-(3-nitrophenyl)ethanamine
CID 43078363
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182
2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile
CID 84817634
2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline
CID 106891456
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111209489
N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 24980436
N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 17385459
N-[2-(cyclopenten-1-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine
CID 106177617
2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239537
5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
CID 115469617
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111208482

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide (CID 70864078) is N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide is Cc1ccc([N+](=O)[O-])cc1S(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide?
The InChIKey is QXGUEFXJBODFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-7-8-14(17(18)19)11-15(12)21(20)16-10-9-13-5-3-2-4-6-13/h5,7-8,11,16H,2-4,6,9-10H2,1H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide has a molecular weight of 308.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-nitrobenzenesulfinamide is sourced from PubChem (CID 70864078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).