3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide

C16H18ClN5O2S2 — CID 154836517

IUPAC3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide
SMILESCc1nn2cc(S(=O)(=O)Nc3nc4c(s3)CCCCCC4)cnc2c1Cl
InChIInChI=1S/C16H18ClN5O2S2/c1-10-14(17)15-18-8-11(9-22(15)20-10)26(23,24)21-16-19-12-6-4-2-3-5-7-13(12)25-16/h8-9H,2-7H2,1H3,(H,19,21)
InChIKeyIEJKAFOAUFTFMG-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.61
Rot. Bonds3

About 3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide

3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide (PubChem CID 154836517) has the molecular formula C16H18ClN5O2S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is 3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide
PubChem CID154836517
Molecular FormulaC16H18ClN5O2S2
Molecular Weight411.94 g/mol
Exact Mass411.06
IUPAC Name3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide
SMILESCc1nn2cc(S(=O)(=O)Nc3nc4c(s3)CCCCCC4)cnc2c1Cl
InChIInChI=1S/C16H18ClN5O2S2/c1-10-14(17)15-18-8-11(9-22(15)20-10)26(23,24)21-16-19-12-6-4-2-3-5-7-13(12)25-16/h8-9H,2-7H2,1H3,(H,19,21)
InChIKeyIEJKAFOAUFTFMG-UHFFFAOYSA-N
XLogP3.61
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide?
The IUPAC name of 3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide (CID 154836517) is 3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide.
What is the SMILES notation for 3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide?
The canonical SMILES for 3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide is Cc1nn2cc(S(=O)(=O)Nc3nc4c(s3)CCCCCC4)cnc2c1Cl.
What is the InChIKey of 3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide?
The InChIKey is IEJKAFOAUFTFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2S2/c1-10-14(17)15-18-8-11(9-22(15)20-10)26(23,24)21-16-19-12-6-4-2-3-5-7-13(12)25-16/h8-9H,2-7H2,1H3,(H,19,21).
What are the key properties of 3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide?
3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide has a molecular weight of 411.94 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonamide is sourced from PubChem (CID 154836517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).