N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide

C31H33N3O5S — CID 54711551

IUPACN-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESO=c1oc(C(CC2CC2)CC2CC2)cc(O)c1C(c1cccc(NS(=O)(=O)c2nc3ccccc3[nH]2)c1)C1CC1
InChIInChI=1S/C31H33N3O5S/c35-26-17-27(22(14-18-8-9-18)15-19-10-11-19)39-30(36)29(26)28(20-12-13-20)21-4-3-5-23(16-21)34-40(37,38)31-32-24-6-1-2-7-25(24)33-31/h1-7,16-20,22,28,34-35H,8-15H2,(H,32,33)
InChIKeyXRPZKASTWDGNNY-UHFFFAOYSA-N
MW559.69 g/mol
LogP6.25
Rot. Bonds11

About N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide

N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide (PubChem CID 54711551) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
PubChem CID54711551
Molecular FormulaC31H33N3O5S
Molecular Weight559.69 g/mol
Exact Mass559.21
IUPAC NameN-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESO=c1oc(C(CC2CC2)CC2CC2)cc(O)c1C(c1cccc(NS(=O)(=O)c2nc3ccccc3[nH]2)c1)C1CC1
InChIInChI=1S/C31H33N3O5S/c35-26-17-27(22(14-18-8-9-18)15-19-10-11-19)39-30(36)29(26)28(20-12-13-20)21-4-3-5-23(16-21)34-40(37,38)31-32-24-6-1-2-7-25(24)33-31/h1-7,16-20,22,28,34-35H,8-15H2,(H,32,33)
InChIKeyXRPZKASTWDGNNY-UHFFFAOYSA-N
XLogP6.25
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide (CID 54711551) is N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide is O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1C(c1cccc(NS(=O)(=O)c2nc3ccccc3[nH]2)c1)C1CC1.
What is the InChIKey of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The InChIKey is XRPZKASTWDGNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S/c35-26-17-27(22(14-18-8-9-18)15-19-10-11-19)39-30(36)29(26)28(20-12-13-20)21-4-3-5-23(16-21)34-40(37,38)31-32-24-6-1-2-7-25(24)33-31/h1-7,16-20,22,28,34-35H,8-15H2,(H,32,33).
What are the key properties of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide has a molecular weight of 559.69 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 54711551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).