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

C38H39N3O5S — CID 67697615

IUPACN-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide
SMILESCN(c1cccc(CCCC2=C(O)CC(CCc3ccccc3)(CCc3ccccc3)OC2=O)c1)S(=O)(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C38H39N3O5S/c1-41(47(44,45)37-39-33-20-8-9-21-34(33)40-37)31-18-10-16-30(26-31)17-11-19-32-35(42)27-38(46-36(32)43,24-22-28-12-4-2-5-13-28)25-23-29-14-6-3-7-15-29/h2-10,12-16,18,20-21,26,42H,11,17,19,22-25,27H2,1H3,(H,39,40)
InChIKeyMVNHSEBIPAVHJN-UHFFFAOYSA-N
MW649.81 g/mol
LogP7.47
Rot. Bonds13

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

N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide (PubChem CID 67697615) has the molecular formula C38H39N3O5S and a molecular weight of 649.81 g/mol. Its IUPAC name is N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide
PubChem CID67697615
Molecular FormulaC38H39N3O5S
Molecular Weight649.81 g/mol
Exact Mass649.26
IUPAC NameN-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide
SMILESCN(c1cccc(CCCC2=C(O)CC(CCc3ccccc3)(CCc3ccccc3)OC2=O)c1)S(=O)(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C38H39N3O5S/c1-41(47(44,45)37-39-33-20-8-9-21-34(33)40-37)31-18-10-16-30(26-31)17-11-19-32-35(42)27-38(46-36(32)43,24-22-28-12-4-2-5-13-28)25-23-29-14-6-3-7-15-29/h2-10,12-16,18,20-21,26,42H,11,17,19,22-25,27H2,1H3,(H,39,40)
InChIKeyMVNHSEBIPAVHJN-UHFFFAOYSA-N
XLogP7.47
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide (CID 67697615) is N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide is CN(c1cccc(CCCC2=C(O)CC(CCc3ccccc3)(CCc3ccccc3)OC2=O)c1)S(=O)(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide?
The InChIKey is MVNHSEBIPAVHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O5S/c1-41(47(44,45)37-39-33-20-8-9-21-34(33)40-37)31-18-10-16-30(26-31)17-11-19-32-35(42)27-38(46-36(32)43,24-22-28-12-4-2-5-13-28)25-23-29-14-6-3-7-15-29/h2-10,12-16,18,20-21,26,42H,11,17,19,22-25,27H2,1H3,(H,39,40).
What are the key properties of N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide?
N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide has a molecular weight of 649.81 g/mol, XLogP of 7.47, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 67697615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).