4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide

C21H16N2O3S2 — CID 142639324

IUPAC4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)sc3ccccc3c2=O)cn1
InChIInChI=1S/C21H16N2O3S2/c1-13-6-7-15(12-23-13)19-20(24)17-4-2-3-5-18(17)27-21(19)14-8-10-16(11-9-14)28(22,25)26/h2-12H,1H3,(H2,22,25,26)
InChIKeyHQOAMTVMQQFFCI-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.95
Rot. Bonds3

About 4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide

4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide (PubChem CID 142639324) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide
PubChem CID142639324
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Name4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)sc3ccccc3c2=O)cn1
InChIInChI=1S/C21H16N2O3S2/c1-13-6-7-15(12-23-13)19-20(24)17-4-2-3-5-18(17)27-21(19)14-8-10-16(11-9-14)28(22,25)26/h2-12H,1H3,(H2,22,25,26)
InChIKeyHQOAMTVMQQFFCI-UHFFFAOYSA-N
XLogP3.95
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639581
4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639322
4-[3-(1-benzofuran-2-yl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639198
3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639276
4-[3-(3,4-dihydro-2H-thiochromen-6-yl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639341
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
3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639311
3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639457
3-(2-chlorophenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639463
3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639321
3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639274

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide (CID 142639324) is 4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide is Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)sc3ccccc3c2=O)cn1.
What is the InChIKey of 4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide?
The InChIKey is HQOAMTVMQQFFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-13-6-7-15(12-23-13)19-20(24)17-4-2-3-5-18(17)27-21(19)14-8-10-16(11-9-14)28(22,25)26/h2-12H,1H3,(H2,22,25,26).
What are the key properties of 4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide?
4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide has a molecular weight of 408.50 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 142639324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).