N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide

C14H15ClN2O3S — CID 177402836

IUPACN-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)Nc1c(Nc2ccc(Cl)cc2)c(=O)c1=O
InChIInChI=1S/C14H15ClN2O3S/c1-14(2,3)21(20)17-11-10(12(18)13(11)19)16-9-6-4-8(15)5-7-9/h4-7,16-17H,1-3H3
InChIKeyMHFHBEKNERHKPV-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.55
Rot. Bonds4

About N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide

N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 177402836) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID177402836
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC NameN-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)Nc1c(Nc2ccc(Cl)cc2)c(=O)c1=O
InChIInChI=1S/C14H15ClN2O3S/c1-14(2,3)21(20)17-11-10(12(18)13(11)19)16-9-6-4-8(15)5-7-9/h4-7,16-17H,1-3H3
InChIKeyMHFHBEKNERHKPV-UHFFFAOYSA-N
XLogP2.55
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide 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-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide (CID 177402836) is N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)Nc1c(Nc2ccc(Cl)cc2)c(=O)c1=O.
What is the InChIKey of N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is MHFHBEKNERHKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-14(2,3)21(20)17-11-10(12(18)13(11)19)16-9-6-4-8(15)5-7-9/h4-7,16-17H,1-3H3.
What are the key properties of N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide?
N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 326.81 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloroanilino)-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 177402836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).