5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide

C18H18N4O4S2 — CID 56576475

IUPAC5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C18H18N4O4S2/c23-17(19-10-16-20-21-18(27)22(16)12-6-7-12)15-9-8-13(26-15)11-28(24,25)14-4-2-1-3-5-14/h1-5,8-9,12H,6-7,10-11H2,(H,19,23)(H,21,27)
InChIKeyDSAPEXKEADARPA-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.77
Rot. Bonds7

About 5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide

5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide (PubChem CID 56576475) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
PubChem CID56576475
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C18H18N4O4S2/c23-17(19-10-16-20-21-18(27)22(16)12-6-7-12)15-9-8-13(26-15)11-28(24,25)14-4-2-1-3-5-14/h1-5,8-9,12H,6-7,10-11H2,(H,19,23)(H,21,27)
InChIKeyDSAPEXKEADARPA-UHFFFAOYSA-N
XLogP2.77
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide?
The IUPAC name of 5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide (CID 56576475) is 5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide?
The canonical SMILES for 5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)c1ccc(CS(=O)(=O)c2ccccc2)o1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide?
The InChIKey is DSAPEXKEADARPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c23-17(19-10-16-20-21-18(27)22(16)12-6-7-12)15-9-8-13(26-15)11-28(24,25)14-4-2-1-3-5-14/h1-5,8-9,12H,6-7,10-11H2,(H,19,23)(H,21,27).
What are the key properties of 5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide?
5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 56576475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).