N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide

C25H23ClN2O4S2 — CID 100767947

IUPACN-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3ccc(OC)c(Cl)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H23ClN2O4S2/c1-4-28(34(30,31)20-9-5-16(2)6-10-20)19-8-12-23-17(13-19)14-24(33-23)25(29)27-18-7-11-22(32-3)21(26)15-18/h5-15H,4H2,1-3H3,(H,27,29)
InChIKeyQSIIXSFMQXNCDA-UHFFFAOYSA-N
MW515.06 g/mol
LogP6.34
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide

N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 100767947) has the molecular formula C25H23ClN2O4S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID100767947
Molecular FormulaC25H23ClN2O4S2
Molecular Weight515.06 g/mol
Exact Mass514.08
IUPAC NameN-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3ccc(OC)c(Cl)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H23ClN2O4S2/c1-4-28(34(30,31)20-9-5-16(2)6-10-20)19-8-12-23-17(13-19)14-24(33-23)25(29)27-18-7-11-22(32-3)21(26)15-18/h5-15H,4H2,1-3H3,(H,27,29)
InChIKeyQSIIXSFMQXNCDA-UHFFFAOYSA-N
XLogP6.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 100767829
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246939
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246944
5-[ethyl-(4-methylphenyl)sulfonylamino]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 50810583
N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767549
N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767628
N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768305
N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768168
N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
CID 17246955
N-(3-chloro-4-methoxyphenyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1339298
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 3885413
5-[ethyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 50810536

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (CID 100767947) is N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)Nc3ccc(OC)c(Cl)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is QSIIXSFMQXNCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S2/c1-4-28(34(30,31)20-9-5-16(2)6-10-20)19-8-12-23-17(13-19)14-24(33-23)25(29)27-18-7-11-22(32-3)21(26)15-18/h5-15H,4H2,1-3H3,(H,27,29).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 515.06 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 100767947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).