5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide

C22H23BrN2O4S2 — CID 124537229

IUPAC5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)NC[C@H]3CCCO3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H23BrN2O4S2/c1-2-25(31(27,28)19-8-5-16(23)6-9-19)17-7-10-20-15(12-17)13-21(30-20)22(26)24-14-18-4-3-11-29-18/h5-10,12-13,18H,2-4,11,14H2,1H3,(H,24,26)/t18-/m1/s1
InChIKeyGWINQZOMOFDYEP-GOSISDBHSA-N
MW523.47 g/mol
LogP4.79
Rot. Bonds7

About 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide

5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 124537229) has the molecular formula C22H23BrN2O4S2 and a molecular weight of 523.47 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID124537229
Molecular FormulaC22H23BrN2O4S2
Molecular Weight523.47 g/mol
Exact Mass522.03
IUPAC Name5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)NC[C@H]3CCCO3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H23BrN2O4S2/c1-2-25(31(27,28)19-8-5-16(23)6-9-19)17-7-10-20-15(12-17)13-21(30-20)22(26)24-14-18-4-3-11-29-18/h5-10,12-13,18H,2-4,11,14H2,1H3,(H,24,26)/t18-/m1/s1
InChIKeyGWINQZOMOFDYEP-GOSISDBHSA-N
XLogP4.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[ethyl-(4-methoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 94085229
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
5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide
CID 17246793
N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768491
4-bromo-5-ethyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 17173841
2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3252615
4,5-dibromo-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 25402358
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 2896469
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 989154
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 2917382
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2897190

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 124537229) is 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)NC[C@H]3CCCO3)cc2c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GWINQZOMOFDYEP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23BrN2O4S2/c1-2-25(31(27,28)19-8-5-16(23)6-9-19)17-7-10-20-15(12-17)13-21(30-20)22(26)24-14-18-4-3-11-29-18/h5-10,12-13,18H,2-4,11,14H2,1H3,(H,24,26)/t18-/m1/s1.
What are the key properties of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 523.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 124537229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).