4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C22H21N5O3S3 — CID 25045776

IUPAC4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(C(=O)c3sc4nc5c(cc4c3N)CCCCC5)cc2)s1
InChIInChI=1S/C22H21N5O3S3/c1-12-25-26-22(31-12)27-33(29,30)15-9-7-13(8-10-15)19(28)20-18(23)16-11-14-5-3-2-4-6-17(14)24-21(16)32-20/h7-11H,2-6,23H2,1H3,(H,26,27)
InChIKeyOHHSQWYDBYTSKS-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.34
Rot. Bonds5

About 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 25045776) has the molecular formula C22H21N5O3S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID25045776
Molecular FormulaC22H21N5O3S3
Molecular Weight499.64 g/mol
Exact Mass499.08
IUPAC Name4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(C(=O)c3sc4nc5c(cc4c3N)CCCCC5)cc2)s1
InChIInChI=1S/C22H21N5O3S3/c1-12-25-26-22(31-12)27-33(29,30)15-9-7-13(8-10-15)19(28)20-18(23)16-11-14-5-3-2-4-6-17(14)24-21(16)32-20/h7-11H,2-6,23H2,1H3,(H,26,27)
InChIKeyOHHSQWYDBYTSKS-UHFFFAOYSA-N
XLogP4.34
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 25045776) is 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is Cc1nnc(NS(=O)(=O)c2ccc(C(=O)c3sc4nc5c(cc4c3N)CCCCC5)cc2)s1.
What is the InChIKey of 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is OHHSQWYDBYTSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S3/c1-12-25-26-22(31-12)27-33(29,30)15-9-7-13(8-10-15)19(28)20-18(23)16-11-14-5-3-2-4-6-17(14)24-21(16)32-20/h7-11H,2-6,23H2,1H3,(H,26,27).
What are the key properties of 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 499.64 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 25045776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).