N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide

C16H26N4O2S — CID 86815888

IUPACN-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NC2(C#N)CCC(C(C)(C)C)CC2)cn1
InChIInChI=1S/C16H26N4O2S/c1-5-20-11-14(10-18-20)23(21,22)19-16(12-17)8-6-13(7-9-16)15(2,3)4/h10-11,13,19H,5-9H2,1-4H3
InChIKeyOZGHTUAUYCEYPP-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.68
Rot. Bonds4

About N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide

N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide (PubChem CID 86815888) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide
PubChem CID86815888
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC NameN-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NC2(C#N)CCC(C(C)(C)C)CC2)cn1
InChIInChI=1S/C16H26N4O2S/c1-5-20-11-14(10-18-20)23(21,22)19-16(12-17)8-6-13(7-9-16)15(2,3)4/h10-11,13,19H,5-9H2,1-4H3
InChIKeyOZGHTUAUYCEYPP-UHFFFAOYSA-N
XLogP2.68
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide?
The IUPAC name of N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide (CID 86815888) is N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)NC2(C#N)CCC(C(C)(C)C)CC2)cn1.
What is the InChIKey of N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide?
The InChIKey is OZGHTUAUYCEYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-5-20-11-14(10-18-20)23(21,22)19-16(12-17)8-6-13(7-9-16)15(2,3)4/h10-11,13,19H,5-9H2,1-4H3.
What are the key properties of N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide?
N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide has a molecular weight of 338.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1-cyanocyclohexyl)-1-ethylpyrazole-4-sulfonamide is sourced from PubChem (CID 86815888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).