N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline

C12H14N2O4S — CID 133412623

IUPACN-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NC2CC=CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4S/c1-19(17,18)12-8-10(6-7-11(12)14(15)16)13-9-4-2-3-5-9/h2-3,6-9,13H,4-5H2,1H3
InChIKeyLWRHHCYSIZODFZ-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.13
Rot. Bonds4

About N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline

N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline (PubChem CID 133412623) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
PubChem CID133412623
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC NameN-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NC2CC=CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4S/c1-19(17,18)12-8-10(6-7-11(12)14(15)16)13-9-4-2-3-5-9/h2-3,6-9,13H,4-5H2,1H3
InChIKeyLWRHHCYSIZODFZ-UHFFFAOYSA-N
XLogP2.13
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 133412055
4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133401841
N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline
CID 133402836
1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
CID 133401207
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732
6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 133401687
5-bromo-N-cyclopent-3-en-1-yl-2-nitroaniline
CID 115715250
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 133435753

Frequently Asked Questions

What is the IUPAC name of N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline (CID 133412623) is N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline is CS(=O)(=O)c1cc(NC2CC=CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline?
The InChIKey is LWRHHCYSIZODFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-19(17,18)12-8-10(6-7-11(12)14(15)16)13-9-4-2-3-5-9/h2-3,6-9,13H,4-5H2,1H3.
What are the key properties of N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline?
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline has a molecular weight of 282.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133412623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).