4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide

C20H18F2N6O4S — CID 155294156

IUPAC4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide
SMILESC#CCOCCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C20H18F2N6O4S/c1-2-11-32-12-10-24-33(30,31)14-8-6-13(7-9-14)25-20-26-19(23)28(27-20)18(29)17-15(21)4-3-5-16(17)22/h1,3-9,24H,10-12H2,(H3,23,25,26,27)
InChIKeyNMKAJPATFCZBEC-UHFFFAOYSA-N
MW476.47 g/mol
LogP1.50
Rot. Bonds9

About 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide

4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide (PubChem CID 155294156) has the molecular formula C20H18F2N6O4S and a molecular weight of 476.47 g/mol. Its IUPAC name is 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide
PubChem CID155294156
Molecular FormulaC20H18F2N6O4S
Molecular Weight476.47 g/mol
Exact Mass476.11
IUPAC Name4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide
SMILESC#CCOCCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C20H18F2N6O4S/c1-2-11-32-12-10-24-33(30,31)14-8-6-13(7-9-14)25-20-26-19(23)28(27-20)18(29)17-15(21)4-3-5-16(17)22/h1,3-9,24H,10-12H2,(H3,23,25,26,27)
InChIKeyNMKAJPATFCZBEC-UHFFFAOYSA-N
XLogP1.50
TPSA141.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide (CID 155294156) is 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide is C#CCOCCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1.
What is the InChIKey of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide?
The InChIKey is NMKAJPATFCZBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O4S/c1-2-11-32-12-10-24-33(30,31)14-8-6-13(7-9-14)25-20-26-19(23)28(27-20)18(29)17-15(21)4-3-5-16(17)22/h1,3-9,24H,10-12H2,(H3,23,25,26,27).
What are the key properties of 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide?
4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide has a molecular weight of 476.47 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide is sourced from PubChem (CID 155294156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).