5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide

C23H17BrCl2N2O3S2 — CID 17246939

IUPAC5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrCl2N2O3S2/c1-2-28(33(30,31)18-7-3-15(24)4-8-18)17-6-10-21-14(11-17)12-22(32-21)23(29)27-16-5-9-19(25)20(26)13-16/h3-13H,2H2,1H3,(H,27,29)
InChIKeyBHDJFFSCYBTDTR-UHFFFAOYSA-N
MW584.34 g/mol
LogP7.44
Rot. Bonds6

About 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide

5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 17246939) has the molecular formula C23H17BrCl2N2O3S2 and a molecular weight of 584.34 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
PubChem CID17246939
Molecular FormulaC23H17BrCl2N2O3S2
Molecular Weight584.34 g/mol
Exact Mass581.92
IUPAC Name5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrCl2N2O3S2/c1-2-28(33(30,31)18-7-3-15(24)4-8-18)17-6-10-21-14(11-17)12-22(32-21)23(29)27-16-5-9-19(25)20(26)13-16/h3-13H,2H2,1H3,(H,27,29)
InChIKeyBHDJFFSCYBTDTR-UHFFFAOYSA-N
XLogP7.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.34
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromophenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246838
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246944
N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
CID 17246955
N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767947
5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 100767829
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767549
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 124537230
N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768305
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 124537229
N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767628
N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
CID 17246960

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide (CID 17246939) is 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is BHDJFFSCYBTDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl2N2O3S2/c1-2-28(33(30,31)18-7-3-15(24)4-8-18)17-6-10-21-14(11-17)12-22(32-21)23(29)27-16-5-9-19(25)20(26)13-16/h3-13H,2H2,1H3,(H,27,29).
What are the key properties of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide?
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 584.34 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).