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

C15H22N4O4S2 — CID 56593800

IUPACN',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)N1CC(CC)C=N1
InChIInChI=1S/C15H22N4O4S2/c1-4-12-10-17-19(11-12)15(16-5-2)18-25(22,23)14-8-6-13(7-9-14)24(3,20)21/h6-10,12H,4-5,11H2,1-3H3,(H,16,18)
InChIKeyPHNWAFRFMSGIGQ-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.07
Rot. Bonds5

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

N',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 56593800) has the molecular formula C15H22N4O4S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID56593800
Molecular FormulaC15H22N4O4S2
Molecular Weight386.50 g/mol
Exact Mass386.11
IUPAC NameN',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)N1CC(CC)C=N1
InChIInChI=1S/C15H22N4O4S2/c1-4-12-10-17-19(11-12)15(16-5-2)18-25(22,23)14-8-6-13(7-9-14)24(3,20)21/h6-10,12H,4-5,11H2,1-3H3,(H,16,18)
InChIKeyPHNWAFRFMSGIGQ-UHFFFAOYSA-N
XLogP1.07
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 56593800) is N',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)N1CC(CC)C=N1.
What is the InChIKey of N',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is PHNWAFRFMSGIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S2/c1-4-12-10-17-19(11-12)15(16-5-2)18-25(22,23)14-8-6-13(7-9-14)24(3,20)21/h6-10,12H,4-5,11H2,1-3H3,(H,16,18).
What are the key properties of N',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
N',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 386.50 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',4-diethyl-N-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 56593800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).