N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

C18H28N4O2S — CID 59339386

IUPACN-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc(C(C)(C)C)cc1)N1CC(CC)C=N1
InChIInChI=1S/C18H28N4O2S/c1-6-14-12-20-22(13-14)17(19-7-2)21-25(23,24)16-10-8-15(9-11-16)18(3,4)5/h8-12,14H,6-7,13H2,1-5H3,(H,19,21)
InChIKeyUVNMIYRVJICFPI-UHFFFAOYSA-N
MW364.52 g/mol
LogP2.97
Rot. Bonds4

About N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 59339386) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID59339386
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC NameN-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc(C(C)(C)C)cc1)N1CC(CC)C=N1
InChIInChI=1S/C18H28N4O2S/c1-6-14-12-20-22(13-14)17(19-7-2)21-25(23,24)16-10-8-15(9-11-16)18(3,4)5/h8-12,14H,6-7,13H2,1-5H3,(H,19,21)
InChIKeyUVNMIYRVJICFPI-UHFFFAOYSA-N
XLogP2.97
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide (CID 59339386) is N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1ccc(C(C)(C)C)cc1)N1CC(CC)C=N1.
What is the InChIKey of N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is UVNMIYRVJICFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-6-14-12-20-22(13-14)17(19-7-2)21-25(23,24)16-10-8-15(9-11-16)18(3,4)5/h8-12,14H,6-7,13H2,1-5H3,(H,19,21).
What are the key properties of N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide?
N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 364.52 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 59339386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).