4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

C25H22FN3O3S2 — CID 30850251

IUPAC4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCc1ccc(N(C)S(=O)(=O)c2c(-c3cccc(F)c3)csc2C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C25H22FN3O3S2/c1-17-8-10-21(11-9-17)29(2)34(31,32)24-22(19-6-3-7-20(26)13-19)16-33-23(24)25(30)28-15-18-5-4-12-27-14-18/h3-14,16H,15H2,1-2H3,(H,28,30)
InChIKeyBWJRVQOZLPTTFT-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.01
Rot. Bonds7

About 4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 30850251) has the molecular formula C25H22FN3O3S2 and a molecular weight of 495.60 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID30850251
Molecular FormulaC25H22FN3O3S2
Molecular Weight495.60 g/mol
Exact Mass495.11
IUPAC Name4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCc1ccc(N(C)S(=O)(=O)c2c(-c3cccc(F)c3)csc2C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C25H22FN3O3S2/c1-17-8-10-21(11-9-17)29(2)34(31,32)24-22(19-6-3-7-20(26)13-19)16-33-23(24)25(30)28-15-18-5-4-12-27-14-18/h3-14,16H,15H2,1-2H3,(H,28,30)
InChIKeyBWJRVQOZLPTTFT-UHFFFAOYSA-N
XLogP5.01
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (CID 30850251) is 4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is Cc1ccc(N(C)S(=O)(=O)c2c(-c3cccc(F)c3)csc2C(=O)NCc2cccnc2)cc1.
What is the InChIKey of 4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is BWJRVQOZLPTTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S2/c1-17-8-10-21(11-9-17)29(2)34(31,32)24-22(19-6-3-7-20(26)13-19)16-33-23(24)25(30)28-15-18-5-4-12-27-14-18/h3-14,16H,15H2,1-2H3,(H,28,30).
What are the key properties of 4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 30850251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).