5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide

C21H21NO3S2 — CID 53124572

IUPAC5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3c(C)cc(C)cc3C)s2)cc1
InChIInChI=1S/C21H21NO3S2/c1-13-5-7-17(8-6-13)27(24,25)19-10-9-18(26-19)21(23)22-20-15(3)11-14(2)12-16(20)4/h5-12H,1-4H3,(H,22,23)
InChIKeyLRDXAVYAEVPURN-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.07
Rot. Bonds4

About 5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide

5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide (PubChem CID 53124572) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
PubChem CID53124572
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3c(C)cc(C)cc3C)s2)cc1
InChIInChI=1S/C21H21NO3S2/c1-13-5-7-17(8-6-13)27(24,25)19-10-9-18(26-19)21(23)22-20-15(3)11-14(2)12-16(20)4/h5-12H,1-4H3,(H,22,23)
InChIKeyLRDXAVYAEVPURN-UHFFFAOYSA-N
XLogP5.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide (CID 53124572) is 5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide is Cc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3c(C)cc(C)cc3C)s2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide?
The InChIKey is LRDXAVYAEVPURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-13-5-7-17(8-6-13)27(24,25)19-10-9-18(26-19)21(23)22-20-15(3)11-14(2)12-16(20)4/h5-12H,1-4H3,(H,22,23).
What are the key properties of 5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide?
5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 53124572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).