2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide

C12H16ClN3O2S2 — CID 61217087

IUPAC2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(Cl)sc1S(=O)(=O)NC1(C#N)CCCCCC1
InChIInChI=1S/C12H16ClN3O2S2/c1-9-10(19-11(13)15-9)20(17,18)16-12(8-14)6-4-2-3-5-7-12/h16H,2-7H2,1H3
InChIKeyMSKAFBFJTAGRHS-UHFFFAOYSA-N
MW333.87 g/mol
LogP3.00
Rot. Bonds3

About 2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide

2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 61217087) has the molecular formula C12H16ClN3O2S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide
PubChem CID61217087
Molecular FormulaC12H16ClN3O2S2
Molecular Weight333.87 g/mol
Exact Mass333.04
IUPAC Name2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(Cl)sc1S(=O)(=O)NC1(C#N)CCCCCC1
InChIInChI=1S/C12H16ClN3O2S2/c1-9-10(19-11(13)15-9)20(17,18)16-12(8-14)6-4-2-3-5-7-12/h16H,2-7H2,1H3
InChIKeyMSKAFBFJTAGRHS-UHFFFAOYSA-N
XLogP3.00
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide (CID 61217087) is 2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide is Cc1nc(Cl)sc1S(=O)(=O)NC1(C#N)CCCCCC1.
What is the InChIKey of 2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is MSKAFBFJTAGRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S2/c1-9-10(19-11(13)15-9)20(17,18)16-12(8-14)6-4-2-3-5-7-12/h16H,2-7H2,1H3.
What are the key properties of 2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide?
2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 333.87 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyanocycloheptyl)-4-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 61217087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).