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

C37H37N3O5S — CID 54711633

IUPACN-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESCCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C37H37N3O5S/c1-2-30(28-16-11-17-29(24-28)40-46(43,44)36-38-31-18-9-10-19-32(31)39-36)34-33(41)25-37(45-35(34)42,22-20-26-12-5-3-6-13-26)23-21-27-14-7-4-8-15-27/h3-19,24,30,40-41H,2,20-23,25H2,1H3,(H,38,39)
InChIKeyQZNBLNURXMPKAS-UHFFFAOYSA-N
MW635.79 g/mol
LogP7.62
Rot. Bonds12

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

N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide (PubChem CID 54711633) has the molecular formula C37H37N3O5S and a molecular weight of 635.79 g/mol. Its IUPAC name is N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide
PubChem CID54711633
Molecular FormulaC37H37N3O5S
Molecular Weight635.79 g/mol
Exact Mass635.25
IUPAC NameN-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESCCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C37H37N3O5S/c1-2-30(28-16-11-17-29(24-28)40-46(43,44)36-38-31-18-9-10-19-32(31)39-36)34-33(41)25-37(45-35(34)42,22-20-26-12-5-3-6-13-26)23-21-27-14-7-4-8-15-27/h3-19,24,30,40-41H,2,20-23,25H2,1H3,(H,38,39)
InChIKeyQZNBLNURXMPKAS-UHFFFAOYSA-N
XLogP7.62
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 57.62
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-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide (CID 54711633) is N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-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-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide is CCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The InChIKey is QZNBLNURXMPKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O5S/c1-2-30(28-16-11-17-29(24-28)40-46(43,44)36-38-31-18-9-10-19-32(31)39-36)34-33(41)25-37(45-35(34)42,22-20-26-12-5-3-6-13-26)23-21-27-14-7-4-8-15-27/h3-19,24,30,40-41H,2,20-23,25H2,1H3,(H,38,39).
What are the key properties of N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide?
N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide has a molecular weight of 635.79 g/mol, XLogP of 7.62, 12 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-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 54711633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).