N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C17H11ClF3NO3S2 — CID 167911440

IUPACN-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NS(=O)(=O)Cc1ccc(Cl)cc1)c1cc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C17H11ClF3NO3S2/c18-11-6-4-10(5-7-11)9-27(24,25)22-16(23)15-8-12-13(17(19,20)21)2-1-3-14(12)26-15/h1-8H,9H2,(H,22,23)
InChIKeyDZSXPJDTPBEYQT-UHFFFAOYSA-N
MW433.86 g/mol
LogP4.83
Rot. Bonds4

About N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide

N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 167911440) has the molecular formula C17H11ClF3NO3S2 and a molecular weight of 433.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID167911440
Molecular FormulaC17H11ClF3NO3S2
Molecular Weight433.86 g/mol
Exact Mass432.98
IUPAC NameN-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NS(=O)(=O)Cc1ccc(Cl)cc1)c1cc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C17H11ClF3NO3S2/c18-11-6-4-10(5-7-11)9-27(24,25)22-16(23)15-8-12-13(17(19,20)21)2-1-3-14(12)26-15/h1-8H,9H2,(H,22,23)
InChIKeyDZSXPJDTPBEYQT-UHFFFAOYSA-N
XLogP4.83
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 167911440) is N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide is O=C(NS(=O)(=O)Cc1ccc(Cl)cc1)c1cc2c(C(F)(F)F)cccc2s1.
What is the InChIKey of N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is DZSXPJDTPBEYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO3S2/c18-11-6-4-10(5-7-11)9-27(24,25)22-16(23)15-8-12-13(17(19,20)21)2-1-3-14(12)26-15/h1-8H,9H2,(H,22,23).
What are the key properties of N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 433.86 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methylsulfonyl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 167911440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).