4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide

C22H16ClNO3S2 — CID 142639322

IUPAC4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)sc3ccccc3c2=O)c(Cl)c1
InChIInChI=1S/C22H16ClNO3S2/c1-13-6-11-16(18(23)12-13)20-21(25)17-4-2-3-5-19(17)28-22(20)14-7-9-15(10-8-14)29(24,26)27/h2-12H,1H3,(H2,24,26,27)
InChIKeySPUAXHVXXGVPNW-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.20
Rot. Bonds3

About 4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide

4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide (PubChem CID 142639322) has the molecular formula C22H16ClNO3S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
PubChem CID142639322
Molecular FormulaC22H16ClNO3S2
Molecular Weight441.96 g/mol
Exact Mass441.03
IUPAC Name4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)sc3ccccc3c2=O)c(Cl)c1
InChIInChI=1S/C22H16ClNO3S2/c1-13-6-11-16(18(23)12-13)20-21(25)17-4-2-3-5-19(17)28-22(20)14-7-9-15(10-8-14)29(24,26)27/h2-12H,1H3,(H2,24,26,27)
InChIKeySPUAXHVXXGVPNW-UHFFFAOYSA-N
XLogP5.20
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide 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

3-(2-chlorophenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639463
4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639324
4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639581
4-[3-(1-benzofuran-2-yl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639198
3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639321
3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639457
4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639341
3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639441
3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639274
4-[2-(4-methylphenyl)phenyl]benzenesulfonamide
CID 23451018
3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639462
3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639417

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide (CID 142639322) is 4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide is Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)sc3ccccc3c2=O)c(Cl)c1.
What is the InChIKey of 4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide?
The InChIKey is SPUAXHVXXGVPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3S2/c1-13-6-11-16(18(23)12-13)20-21(25)17-4-2-3-5-19(17)28-22(20)14-7-9-15(10-8-14)29(24,26)27/h2-12H,1H3,(H2,24,26,27).
What are the key properties of 4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide?
4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide has a molecular weight of 441.96 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 142639322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).