N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide

C27H31N3O5S — CID 54691233

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)=C1O
InChIInChI=1S/C27H31N3O5S/c1-3-14-27(15-4-2)24(31)23(25(32)35-27)22(17-12-13-17)18-8-7-9-19(16-18)30-36(33,34)26-28-20-10-5-6-11-21(20)29-26/h5-11,16-17,22,30-31H,3-4,12-15H2,1-2H3,(H,28,29)
InChIKeyLJUFJJHQBXHIFO-UHFFFAOYSA-N
MW509.63 g/mol
LogP5.57
Rot. Bonds10

About N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide (PubChem CID 54691233) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide
PubChem CID54691233
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)=C1O
InChIInChI=1S/C27H31N3O5S/c1-3-14-27(15-4-2)24(31)23(25(32)35-27)22(17-12-13-17)18-8-7-9-19(16-18)30-36(33,34)26-28-20-10-5-6-11-21(20)29-26/h5-11,16-17,22,30-31H,3-4,12-15H2,1-2H3,(H,28,29)
InChIKeyLJUFJJHQBXHIFO-UHFFFAOYSA-N
XLogP5.57
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide (CID 54691233) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide is CCCC1(CCC)OC(=O)C(C(c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)=C1O.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The InChIKey is LJUFJJHQBXHIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-3-14-27(15-4-2)24(31)23(25(32)35-27)22(17-12-13-17)18-8-7-9-19(16-18)30-36(33,34)26-28-20-10-5-6-11-21(20)29-26/h5-11,16-17,22,30-31H,3-4,12-15H2,1-2H3,(H,28,29).
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide has a molecular weight of 509.63 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 54691233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).