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

C28H33N3O5S — CID 139715089

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)=C1O
InChIInChI=1S/C28H33N3O5S/c1-4-15-28(16-5-2)25(32)24(26(33)36-28)23(18-13-14-18)19-9-8-10-20(17-19)31(3)37(34,35)27-29-21-11-6-7-12-22(21)30-27/h6-12,17-18,23,32H,4-5,13-16H2,1-3H3,(H,29,30)
InChIKeyZYCZOYMLPWQEFW-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.59
Rot. Bonds10

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide (PubChem CID 139715089) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide
PubChem CID139715089
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3nc4ccccc4[nH]3)c2)C2CC2)=C1O
InChIInChI=1S/C28H33N3O5S/c1-4-15-28(16-5-2)25(32)24(26(33)36-28)23(18-13-14-18)19-9-8-10-20(17-19)31(3)37(34,35)27-29-21-11-6-7-12-22(21)30-27/h6-12,17-18,23,32H,4-5,13-16H2,1-3H3,(H,29,30)
InChIKeyZYCZOYMLPWQEFW-UHFFFAOYSA-N
XLogP5.59
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.59
H-Bond Donors ≤ 52
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]-N-methyl-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide (CID 139715089) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide is CCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=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]-N-methyl-1H-benzimidazole-2-sulfonamide?
The InChIKey is ZYCZOYMLPWQEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-4-15-28(16-5-2)25(32)24(26(33)36-28)23(18-13-14-18)19-9-8-10-20(17-19)31(3)37(34,35)27-29-21-11-6-7-12-22(21)30-27/h6-12,17-18,23,32H,4-5,13-16H2,1-3H3,(H,29,30).
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide has a molecular weight of 523.66 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 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]-N-methyl-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 139715089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).