5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide

C27H27BrN2O3S2 — CID 124537230

IUPAC5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)N[C@@H](C)CCc3ccccc3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C27H27BrN2O3S2/c1-3-30(35(32,33)24-14-11-22(28)12-15-24)23-13-16-25-21(17-23)18-26(34-25)27(31)29-19(2)9-10-20-7-5-4-6-8-20/h4-8,11-19H,3,9-10H2,1-2H3,(H,29,31)/t19-/m0/s1
InChIKeyAAWAAEQNYXYGOA-IBGZPJMESA-N
MW571.56 g/mol
LogP6.63
Rot. Bonds9

About 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide

5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 124537230) has the molecular formula C27H27BrN2O3S2 and a molecular weight of 571.56 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID124537230
Molecular FormulaC27H27BrN2O3S2
Molecular Weight571.56 g/mol
Exact Mass570.06
IUPAC Name5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)N[C@@H](C)CCc3ccccc3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C27H27BrN2O3S2/c1-3-30(35(32,33)24-14-11-22(28)12-15-24)23-13-16-25-21(17-23)18-26(34-25)27(31)29-19(2)9-10-20-7-5-4-6-8-20/h4-8,11-19H,3,9-10H2,1-2H3,(H,29,31)/t19-/m0/s1
InChIKeyAAWAAEQNYXYGOA-IBGZPJMESA-N
XLogP6.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide (CID 124537230) is 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)N[C@@H](C)CCc3ccccc3)cc2c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is AAWAAEQNYXYGOA-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27BrN2O3S2/c1-3-30(35(32,33)24-14-11-22(28)12-15-24)23-13-16-25-21(17-23)18-26(34-25)27(31)29-19(2)9-10-20-7-5-4-6-8-20/h4-8,11-19H,3,9-10H2,1-2H3,(H,29,31)/t19-/m0/s1.
What are the key properties of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide?
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 6.63, 9 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-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 124537230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).