N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide

C32H35N3O5S — CID 54711516

IUPACN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C(=O)O1
InChIInChI=1S/C32H35N3O5S/c1-3-18-32(19-17-22-11-6-5-7-12-22)21-28(36)29(30(37)40-32)25(4-2)23-13-10-14-24(20-23)35-41(38,39)31-33-26-15-8-9-16-27(26)34-31/h5-16,20,25,35-36H,3-4,17-19,21H2,1-2H3,(H,33,34)
InChIKeyJDMBZFDXSJNJBR-UHFFFAOYSA-N
MW573.72 g/mol
LogP6.79
Rot. Bonds11

About N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide (PubChem CID 54711516) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide
PubChem CID54711516
Molecular FormulaC32H35N3O5S
Molecular Weight573.72 g/mol
Exact Mass573.23
IUPAC NameN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C(=O)O1
InChIInChI=1S/C32H35N3O5S/c1-3-18-32(19-17-22-11-6-5-7-12-22)21-28(36)29(30(37)40-32)25(4-2)23-13-10-14-24(20-23)35-41(38,39)31-33-26-15-8-9-16-27(26)34-31/h5-16,20,25,35-36H,3-4,17-19,21H2,1-2H3,(H,33,34)
InChIKeyJDMBZFDXSJNJBR-UHFFFAOYSA-N
XLogP6.79
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide (CID 54711516) is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c2)C(=O)O1.
What is the InChIKey of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The InChIKey is JDMBZFDXSJNJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-3-18-32(19-17-22-11-6-5-7-12-22)21-28(36)29(30(37)40-32)25(4-2)23-13-10-14-24(20-23)35-41(38,39)31-33-26-15-8-9-16-27(26)34-31/h5-16,20,25,35-36H,3-4,17-19,21H2,1-2H3,(H,33,34).
What are the key properties of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide?
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide has a molecular weight of 573.72 g/mol, XLogP of 6.79, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 54711516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).