N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide

C15H21NO4S2 — CID 110759188

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C15H21NO4S2/c1-21(17,18)14-8-5-9-15(12-14)22(19,20)16-11-10-13-6-3-2-4-7-13/h5-6,8-9,12,16H,2-4,7,10-11H2,1H3
InChIKeyGKRWUUXBIBAQAB-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.26
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide

N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide (PubChem CID 110759188) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide
PubChem CID110759188
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C15H21NO4S2/c1-21(17,18)14-8-5-9-15(12-14)22(19,20)16-11-10-13-6-3-2-4-7-13/h5-6,8-9,12,16H,2-4,7,10-11H2,1H3
InChIKeyGKRWUUXBIBAQAB-UHFFFAOYSA-N
XLogP2.26
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
CID 43091539
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 109063514
4-amino-3-bromo-N-[2-(cyclohexen-1-yl)ethyl]benzenesulfonamide
CID 62058693
4-amino-3-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzenesulfonamide
CID 107855942
N-[2-(cyclohexen-1-yl)ethyl]-4-fluoro-3-methoxybenzenesulfonamide
CID 8721900
N-[2-(cyclohexen-1-yl)ethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 37478389
N-[4-[2-(cyclohexen-1-yl)ethylamino]phenyl]-3-methylbenzenesulfonamide
CID 112980883
N-[2-(cyclohexen-1-yl)ethyl]-4-hexylbenzenesulfonamide
CID 84556978
N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 126457199
methyl 2-[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-methylphenoxy]acetate
CID 2211650
3-bromo-4-chloro-N-[2-(cyclopenten-1-yl)ethyl]benzenesulfonamide
CID 106174188
N-[[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenyl]methyl]acetamide
CID 31481407

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide (CID 110759188) is N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1cccc(S(=O)(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is GKRWUUXBIBAQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S2/c1-21(17,18)14-8-5-9-15(12-14)22(19,20)16-11-10-13-6-3-2-4-7-13/h5-6,8-9,12,16H,2-4,7,10-11H2,1H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 343.47 g/mol, XLogP of 2.26, 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]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 110759188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).