3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide

C20H24N4O4S2 — CID 167902378

IUPAC3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide
SMILESCc1ccccc1CCc1cc(NS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)n[nH]1
InChIInChI=1S/C20H24N4O4S2/c1-15-7-4-5-8-16(15)11-12-17-13-20(22-21-17)23-29(25,26)18-9-6-10-19(14-18)30(27,28)24(2)3/h4-10,13-14H,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyODJWGVSZOUUZEZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.55
Rot. Bonds8

About 3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide

3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide (PubChem CID 167902378) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide
PubChem CID167902378
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide
SMILESCc1ccccc1CCc1cc(NS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)n[nH]1
InChIInChI=1S/C20H24N4O4S2/c1-15-7-4-5-8-16(15)11-12-17-13-20(22-21-17)23-29(25,26)18-9-6-10-19(14-18)30(27,28)24(2)3/h4-10,13-14H,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyODJWGVSZOUUZEZ-UHFFFAOYSA-N
XLogP2.55
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide (CID 167902378) is 3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide is Cc1ccccc1CCc1cc(NS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)n[nH]1.
What is the InChIKey of 3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide?
The InChIKey is ODJWGVSZOUUZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-15-7-4-5-8-16(15)11-12-17-13-20(22-21-17)23-29(25,26)18-9-6-10-19(14-18)30(27,28)24(2)3/h4-10,13-14H,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide?
3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide has a molecular weight of 448.57 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-1-N-[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]benzene-1,3-disulfonamide is sourced from PubChem (CID 167902378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).