N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide

C26H25FN6O4S — CID 166429336

IUPACN-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide
SMILESCc1cc(C(=O)N(CC(=O)Nc2ccccc2F)Cc2ccc(-c3cn(C)nn3)cc2)ccc1S(N)(=O)=O
InChIInChI=1S/C26H25FN6O4S/c1-17-13-20(11-12-24(17)38(28,36)37)26(35)33(16-25(34)29-22-6-4-3-5-21(22)27)14-18-7-9-19(10-8-18)23-15-32(2)31-30-23/h3-13,15H,14,16H2,1-2H3,(H,29,34)(H2,28,36,37)
InChIKeyPDSDHLDOOHNQRZ-UHFFFAOYSA-N
MW536.59 g/mol
LogP2.86
Rot. Bonds8

About N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide

N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide (PubChem CID 166429336) has the molecular formula C26H25FN6O4S and a molecular weight of 536.59 g/mol. Its IUPAC name is N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide
PubChem CID166429336
Molecular FormulaC26H25FN6O4S
Molecular Weight536.59 g/mol
Exact Mass536.16
IUPAC NameN-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide
SMILESCc1cc(C(=O)N(CC(=O)Nc2ccccc2F)Cc2ccc(-c3cn(C)nn3)cc2)ccc1S(N)(=O)=O
InChIInChI=1S/C26H25FN6O4S/c1-17-13-20(11-12-24(17)38(28,36)37)26(35)33(16-25(34)29-22-6-4-3-5-21(22)27)14-18-7-9-19(10-8-18)23-15-32(2)31-30-23/h3-13,15H,14,16H2,1-2H3,(H,29,34)(H2,28,36,37)
InChIKeyPDSDHLDOOHNQRZ-UHFFFAOYSA-N
XLogP2.86
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide (CID 166429336) is N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide is Cc1cc(C(=O)N(CC(=O)Nc2ccccc2F)Cc2ccc(-c3cn(C)nn3)cc2)ccc1S(N)(=O)=O.
What is the InChIKey of N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide?
The InChIKey is PDSDHLDOOHNQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O4S/c1-17-13-20(11-12-24(17)38(28,36)37)26(35)33(16-25(34)29-22-6-4-3-5-21(22)27)14-18-7-9-19(10-8-18)23-15-32(2)31-30-23/h3-13,15H,14,16H2,1-2H3,(H,29,34)(H2,28,36,37).
What are the key properties of N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide?
N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide has a molecular weight of 536.59 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-N-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 166429336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).