2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide

C38H38BrN3O5S2 — CID 167174729

IUPAC2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide
SMILESCC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCC4(CCN(C(=O)c5sccc5Br)C4)CC3)cc2c1C
InChIInChI=1S/C38H38BrN3O5S2/c1-26-30-24-29(12-13-34(30)47-35(26)27(2)43)49(45,46)42(19-14-28-8-4-3-5-9-28)33-11-7-6-10-32(33)40-20-16-38(17-21-40)18-22-41(25-38)37(44)36-31(39)15-23-48-36/h3-13,15,23-24H,14,16-22,25H2,1-2H3
InChIKeyCJDMTLFWHSKFGR-UHFFFAOYSA-N
MW760.78 g/mol
LogP8.34
Rot. Bonds9

About 2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide

2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide (PubChem CID 167174729) has the molecular formula C38H38BrN3O5S2 and a molecular weight of 760.78 g/mol. Its IUPAC name is 2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound Name2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide
PubChem CID167174729
Molecular FormulaC38H38BrN3O5S2
Molecular Weight760.78 g/mol
Exact Mass759.14
IUPAC Name2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide
SMILESCC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCC4(CCN(C(=O)c5sccc5Br)C4)CC3)cc2c1C
InChIInChI=1S/C38H38BrN3O5S2/c1-26-30-24-29(12-13-34(30)47-35(26)27(2)43)49(45,46)42(19-14-28-8-4-3-5-9-28)33-11-7-6-10-32(33)40-20-16-38(17-21-40)18-22-41(25-38)37(44)36-31(39)15-23-48-36/h3-13,15,23-24H,14,16-22,25H2,1-2H3
InChIKeyCJDMTLFWHSKFGR-UHFFFAOYSA-N
XLogP8.34
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.78
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide?
The IUPAC name of 2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide (CID 167174729) is 2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide.
What is the SMILES notation for 2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide?
The canonical SMILES for 2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide is CC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCC4(CCN(C(=O)c5sccc5Br)C4)CC3)cc2c1C.
What is the InChIKey of 2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide?
The InChIKey is CJDMTLFWHSKFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38BrN3O5S2/c1-26-30-24-29(12-13-34(30)47-35(26)27(2)43)49(45,46)42(19-14-28-8-4-3-5-9-28)33-11-7-6-10-32(33)40-20-16-38(17-21-40)18-22-41(25-38)37(44)36-31(39)15-23-48-36/h3-13,15,23-24H,14,16-22,25H2,1-2H3.
What are the key properties of 2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide?
2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide has a molecular weight of 760.78 g/mol, XLogP of 8.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 167174729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).