3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide

C25H25N3O4S — CID 55466691

IUPAC3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H25N3O4S/c1-18-23(19(2)28(26-18)21-10-6-4-7-11-21)16-27(3)25(29)24-20(14-15-32-24)17-33(30,31)22-12-8-5-9-13-22/h4-15H,16-17H2,1-3H3
InChIKeyJUBCGEODLBDASU-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.33
Rot. Bonds7

About 3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide

3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide (PubChem CID 55466691) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide
PubChem CID55466691
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H25N3O4S/c1-18-23(19(2)28(26-18)21-10-6-4-7-11-21)16-27(3)25(29)24-20(14-15-32-24)17-33(30,31)22-12-8-5-9-13-22/h4-15H,16-17H2,1-3H3
InChIKeyJUBCGEODLBDASU-UHFFFAOYSA-N
XLogP4.33
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide (CID 55466691) is 3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1occc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide?
The InChIKey is JUBCGEODLBDASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-18-23(19(2)28(26-18)21-10-6-4-7-11-21)16-27(3)25(29)24-20(14-15-32-24)17-33(30,31)22-12-8-5-9-13-22/h4-15H,16-17H2,1-3H3.
What are the key properties of 3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide?
3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 55466691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).