N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide

C23H25N3O3S3 — CID 27374929

IUPACN-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
SMILESCSc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H25N3O3S3/c1-30-20-9-7-18(8-10-20)17-24-23(27)22-21(11-16-31-22)32(28,29)26-14-12-25(13-15-26)19-5-3-2-4-6-19/h2-11,16H,12-15,17H2,1H3,(H,24,27)
InChIKeyJCJXXAOCQHWGCZ-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.91
Rot. Bonds7

About N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide

N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide (PubChem CID 27374929) has the molecular formula C23H25N3O3S3 and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
PubChem CID27374929
Molecular FormulaC23H25N3O3S3
Molecular Weight487.67 g/mol
Exact Mass487.11
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
SMILESCSc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H25N3O3S3/c1-30-20-9-7-18(8-10-20)17-24-23(27)22-21(11-16-31-22)32(28,29)26-14-12-25(13-15-26)19-5-3-2-4-6-19/h2-11,16H,12-15,17H2,1H3,(H,24,27)
InChIKeyJCJXXAOCQHWGCZ-UHFFFAOYSA-N
XLogP3.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclooctyl-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 27375055
N-(3,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076832
N-butyl-3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076889
3-morpholin-4-ylsulfonyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 22108462
N-(3,4-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 27375353
N-(3-cyanophenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076838
N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076901
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55897304
5-[[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246200
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076837
3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)thiophene-2-carboxamide
CID 53076940
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 27373996

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide (CID 27374929) is N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide is CSc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
The InChIKey is JCJXXAOCQHWGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S3/c1-30-20-9-7-18(8-10-20)17-24-23(27)22-21(11-16-31-22)32(28,29)26-14-12-25(13-15-26)19-5-3-2-4-6-19/h2-11,16H,12-15,17H2,1H3,(H,24,27).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide has a molecular weight of 487.67 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide is sourced from PubChem (CID 27374929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).