N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide

C26H24Cl2N2O2S2 — CID 131983707

IUPACN-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide
SMILES[H]N=S(C)(=O)Cc1ccc2sc(C(=O)Nc3cc(Cl)cc(C(C)(C)c4ccc(Cl)cc4)c3)cc2c1
InChIInChI=1S/C26H24Cl2N2O2S2/c1-26(2,18-5-7-20(27)8-6-18)19-12-21(28)14-22(13-19)30-25(31)24-11-17-10-16(15-34(3,29)32)4-9-23(17)33-24/h4-14,29H,15H2,1-3H3,(H,30,31)
InChIKeyLQOBZDJVTWHBAV-UHFFFAOYSA-N
MW531.53 g/mol
LogP7.96
Rot. Bonds6

About N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide

N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 131983707) has the molecular formula C26H24Cl2N2O2S2 and a molecular weight of 531.53 g/mol. Its IUPAC name is N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID131983707
Molecular FormulaC26H24Cl2N2O2S2
Molecular Weight531.53 g/mol
Exact Mass530.07
IUPAC NameN-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide
SMILES[H]N=S(C)(=O)Cc1ccc2sc(C(=O)Nc3cc(Cl)cc(C(C)(C)c4ccc(Cl)cc4)c3)cc2c1
InChIInChI=1S/C26H24Cl2N2O2S2/c1-26(2,18-5-7-20(27)8-6-18)19-12-21(28)14-22(13-19)30-25(31)24-11-17-10-16(15-34(3,29)32)4-9-23(17)33-24/h4-14,29H,15H2,1-3H3,(H,30,31)
InChIKeyLQOBZDJVTWHBAV-UHFFFAOYSA-N
XLogP7.96
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide (CID 131983707) is N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide is [H]N=S(C)(=O)Cc1ccc2sc(C(=O)Nc3cc(Cl)cc(C(C)(C)c4ccc(Cl)cc4)c3)cc2c1.
What is the InChIKey of N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LQOBZDJVTWHBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O2S2/c1-26(2,18-5-7-20(27)8-6-18)19-12-21(28)14-22(13-19)30-25(31)24-11-17-10-16(15-34(3,29)32)4-9-23(17)33-24/h4-14,29H,15H2,1-3H3,(H,30,31).
What are the key properties of N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide?
N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 531.53 g/mol, XLogP of 7.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 131983707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).