N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide

C15H20N2O4S — CID 2928475

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4S/c1-12-7-8-14(11-15(12)17(18)19)22(20,21)16-10-9-13-5-3-2-4-6-13/h5,7-8,11,16H,2-4,6,9-10H2,1H3
InChIKeyRMMHVQJPGALCHU-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.07
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide

N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 2928475) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID2928475
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4S/c1-12-7-8-14(11-15(12)17(18)19)22(20,21)16-10-9-13-5-3-2-4-6-13/h5,7-8,11,16H,2-4,6,9-10H2,1H3
InChIKeyRMMHVQJPGALCHU-UHFFFAOYSA-N
XLogP3.07
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide (CID 2928475) is N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is RMMHVQJPGALCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-12-7-8-14(11-15(12)17(18)19)22(20,21)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]-4-methyl-3-nitrobenzenesulfonamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 324.40 g/mol, XLogP of 3.07, 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]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2928475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).