N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide

C22H22FN3O3S2 — CID 27375359

IUPACN-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1F
InChIInChI=1S/C22H22FN3O3S2/c1-16-7-8-17(15-19(16)23)24-22(27)21-20(9-14-30-21)31(28,29)26-12-10-25(11-13-26)18-5-3-2-4-6-18/h2-9,14-15H,10-13H2,1H3,(H,24,27)
InChIKeyLGYFHJWURUTFKN-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.96
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide

N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide (PubChem CID 27375359) has the molecular formula C22H22FN3O3S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
PubChem CID27375359
Molecular FormulaC22H22FN3O3S2
Molecular Weight459.57 g/mol
Exact Mass459.11
IUPAC NameN-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1F
InChIInChI=1S/C22H22FN3O3S2/c1-16-7-8-17(15-19(16)23)24-22(27)21-20(9-14-30-21)31(28,29)26-12-10-25(11-13-26)18-5-3-2-4-6-18/h2-9,14-15H,10-13H2,1H3,(H,24,27)
InChIKeyLGYFHJWURUTFKN-UHFFFAOYSA-N
XLogP3.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide (CID 27375359) is N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide is Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
The InChIKey is LGYFHJWURUTFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S2/c1-16-7-8-17(15-19(16)23)24-22(27)21-20(9-14-30-21)31(28,29)26-12-10-25(11-13-26)18-5-3-2-4-6-18/h2-9,14-15H,10-13H2,1H3,(H,24,27).
What are the key properties of N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide is sourced from PubChem (CID 27375359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).