N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane

C31H45N11O4S2 — CID 158964584

IUPACN-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane
SMILESC.CC/N=C(/NS(=O)(=O)c1ccc(C#N)cc1)N1CC(C)(C)C=N1.[H]/N=C(\N)c1ccc(S(=O)(=O)N/C(=N/CC)N2CC(C)(C)C=N2)cc1
InChIInChI=1S/C15H22N6O2S.C15H19N5O2S.CH4/c1-4-18-14(21-10-15(2,3)9-19-21)20-24(22,23)12-7-5-11(6-8-12)13(16)17;1-4-17-14(20-11-15(2,3)10-18-20)19-23(21,22)13-7-5-12(9-16)6-8-13;/h5-9H,4,10H2,1-3H3,(H3,16,17)(H,18,20);5-8,10H,4,11H2,1-3H3,(H,17,19);1H4
InChIKeyJNAPSJJXEIQFML-UHFFFAOYSA-N
MW699.91 g/mol
LogP3.13
Rot. Bonds7

About N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane

N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane (PubChem CID 158964584) has the molecular formula C31H45N11O4S2 and a molecular weight of 699.91 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane
PubChem CID158964584
Molecular FormulaC31H45N11O4S2
Molecular Weight699.91 g/mol
Exact Mass699.31
IUPAC NameN-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane
SMILESC.CC/N=C(/NS(=O)(=O)c1ccc(C#N)cc1)N1CC(C)(C)C=N1.[H]/N=C(\N)c1ccc(S(=O)(=O)N/C(=N/CC)N2CC(C)(C)C=N2)cc1
InChIInChI=1S/C15H22N6O2S.C15H19N5O2S.CH4/c1-4-18-14(21-10-15(2,3)9-19-21)20-24(22,23)12-7-5-11(6-8-12)13(16)17;1-4-17-14(20-11-15(2,3)10-18-20)19-23(21,22)13-7-5-12(9-16)6-8-13;/h5-9H,4,10H2,1-3H3,(H3,16,17)(H,18,20);5-8,10H,4,11H2,1-3H3,(H,17,19);1H4
InChIKeyJNAPSJJXEIQFML-UHFFFAOYSA-N
XLogP3.13
TPSA221.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.91
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane?
The IUPAC name of N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane (CID 158964584) is N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane.
What is the SMILES notation for N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane?
The canonical SMILES for N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane is C.CC/N=C(/NS(=O)(=O)c1ccc(C#N)cc1)N1CC(C)(C)C=N1.[H]/N=C(\N)c1ccc(S(=O)(=O)N/C(=N/CC)N2CC(C)(C)C=N2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane?
The InChIKey is JNAPSJJXEIQFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S.C15H19N5O2S.CH4/c1-4-18-14(21-10-15(2,3)9-19-21)20-24(22,23)12-7-5-11(6-8-12)13(16)17;1-4-17-14(20-11-15(2,3)10-18-20)19-23(21,22)13-7-5-12(9-16)6-8-13;/h5-9H,4,10H2,1-3H3,(H3,16,17)(H,18,20);5-8,10H,4,11H2,1-3H3,(H,17,19);1H4.
What are the key properties of N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane?
N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane has a molecular weight of 699.91 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane is sourced from PubChem (CID 158964584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).