N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide

C28H29N3O5S — CID 54728928

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C28H29N3O5S/c32-26-20-10-3-1-2-4-13-23(20)36-27(33)25(26)24(17-14-15-17)18-8-7-9-19(16-18)31-37(34,35)28-29-21-11-5-6-12-22(21)30-28/h5-9,11-12,16-17,24,31-32H,1-4,10,13-15H2,(H,29,30)
InChIKeyTXXSHJLODFCOJW-UHFFFAOYSA-N
MW519.62 g/mol
LogP5.22
Rot. Bonds6

About N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide (PubChem CID 54728928) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide
PubChem CID54728928
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C28H29N3O5S/c32-26-20-10-3-1-2-4-13-23(20)36-27(33)25(26)24(17-14-15-17)18-8-7-9-19(16-18)31-37(34,35)28-29-21-11-5-6-12-22(21)30-28/h5-9,11-12,16-17,24,31-32H,1-4,10,13-15H2,(H,29,30)
InChIKeyTXXSHJLODFCOJW-UHFFFAOYSA-N
XLogP5.22
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide (CID 54728928) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3nc4ccccc4[nH]3)c1)C1CC1)CCCCCC2.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
The InChIKey is TXXSHJLODFCOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c32-26-20-10-3-1-2-4-13-23(20)36-27(33)25(26)24(17-14-15-17)18-8-7-9-19(16-18)31-37(34,35)28-29-21-11-5-6-12-22(21)30-28/h5-9,11-12,16-17,24,31-32H,1-4,10,13-15H2,(H,29,30).
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide has a molecular weight of 519.62 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 54728928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).