5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide

C21H22N2O2S2 — CID 22907476

IUPAC5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide
SMILESCSc1ccc(C2=CC3(C=C2c2ccc(S(N)(=O)=O)nc2)CCCC3)cc1
InChIInChI=1S/C21H22N2O2S2/c1-26-17-7-4-15(5-8-17)18-12-21(10-2-3-11-21)13-19(18)16-6-9-20(23-14-16)27(22,24)25/h4-9,12-14H,2-3,10-11H2,1H3,(H2,22,24,25)
InChIKeyANTUPOWJBKEQLJ-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.49
Rot. Bonds4

About 5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide

5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide (PubChem CID 22907476) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide
PubChem CID22907476
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide
SMILESCSc1ccc(C2=CC3(C=C2c2ccc(S(N)(=O)=O)nc2)CCCC3)cc1
InChIInChI=1S/C21H22N2O2S2/c1-26-17-7-4-15(5-8-17)18-12-21(10-2-3-11-21)13-19(18)16-6-9-20(23-14-16)27(22,24)25/h4-9,12-14H,2-3,10-11H2,1H3,(H2,22,24,25)
InChIKeyANTUPOWJBKEQLJ-UHFFFAOYSA-N
XLogP4.49
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(4-fluorophenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide
CID 22907628
6-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]pyridine-3-sulfonamide
CID 22907342
2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine
CID 22907562
4-[7-(6-fluoro-3-pyridinyl)spiro[3.4]octa-5,7-dien-6-yl]benzenesulfonamide
CID 22907465
2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine
CID 22907473
4-[7-(6-chloro-3-pyridinyl)spiro[3.4]octa-5,7-dien-6-yl]benzenesulfonamide
CID 22907647
4-(3-pyridin-4-ylspiro[4.4]nona-1,3-dien-2-yl)benzenesulfonamide
CID 22907574
4-[7-(5-chloro-2-pyridinyl)spiro[3.4]octa-5,7-dien-6-yl]benzenesulfonamide
CID 22907459
4-[3-(5-methylsulfanyl-2-pyridinyl)spiro[4.4]non-2-en-2-yl]benzenesulfonamide
CID 18933883
5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine
CID 22907575
4-(6-pyridin-2-ylspiro[2.4]hepta-4,6-dien-5-yl)benzenesulfonamide
CID 22907514
4-[3,3-difluoro-5-(6-fluoro-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370535

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide?
The IUPAC name of 5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide (CID 22907476) is 5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide.
What is the SMILES notation for 5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide?
The canonical SMILES for 5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide is CSc1ccc(C2=CC3(C=C2c2ccc(S(N)(=O)=O)nc2)CCCC3)cc1.
What is the InChIKey of 5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide?
The InChIKey is ANTUPOWJBKEQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-26-17-7-4-15(5-8-17)18-12-21(10-2-3-11-21)13-19(18)16-6-9-20(23-14-16)27(22,24)25/h4-9,12-14H,2-3,10-11H2,1H3,(H2,22,24,25).
What are the key properties of 5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide?
5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide has a molecular weight of 398.55 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylsulfanylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 22907476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).