N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline

C13H16N2O4S — CID 75399270

IUPACN-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline
SMILESC=CCN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H16N2O4S/c1-3-8-14(10-4-5-10)12-7-6-11(20(2,18)19)9-13(12)15(16)17/h3,6-7,9-10H,1,4-5,8H2,2H3
InChIKeyYWPATQVNOHCSSD-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.15
Rot. Bonds6

About N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline

N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline (PubChem CID 75399270) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline.

Molecular Properties

Compound NameN-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline
PubChem CID75399270
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline
SMILESC=CCN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H16N2O4S/c1-3-8-14(10-4-5-10)12-7-6-11(20(2,18)19)9-13(12)15(16)17/h3,6-7,9-10H,1,4-5,8H2,2H3
InChIKeyYWPATQVNOHCSSD-UHFFFAOYSA-N
XLogP2.15
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
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-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline?
The IUPAC name of N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline (CID 75399270) is N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline.
What is the SMILES notation for N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline?
The canonical SMILES for N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline is C=CCN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline?
The InChIKey is YWPATQVNOHCSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-8-14(10-4-5-10)12-7-6-11(20(2,18)19)9-13(12)15(16)17/h3,6-7,9-10H,1,4-5,8H2,2H3.
What are the key properties of N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline?
N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline has a molecular weight of 296.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline is sourced from PubChem (CID 75399270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).