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

C29H34N2O5S — CID 54688956

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(dimethylamino)benzenesulfonamide
SMILESCN(C)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C29H34N2O5S/c1-31(2)22-14-16-23(17-15-22)37(34,35)30-21-9-7-8-20(18-21)26(19-12-13-19)27-28(32)24-10-5-3-4-6-11-25(24)36-29(27)33/h7-9,14-19,26,30,32H,3-6,10-13H2,1-2H3
InChIKeyFKUHCZHJZWOCRL-UHFFFAOYSA-N
MW522.67 g/mol
LogP5.41
Rot. Bonds7

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(dimethylamino)benzenesulfonamide (PubChem CID 54688956) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 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]-4-(dimethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(dimethylamino)benzenesulfonamide
PubChem CID54688956
Molecular FormulaC29H34N2O5S
Molecular Weight522.67 g/mol
Exact Mass522.22
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(dimethylamino)benzenesulfonamide
SMILESCN(C)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C29H34N2O5S/c1-31(2)22-14-16-23(17-15-22)37(34,35)30-21-9-7-8-20(18-21)26(19-12-13-19)27-28(32)24-10-5-3-4-6-11-25(24)36-29(27)33/h7-9,14-19,26,30,32H,3-6,10-13H2,1-2H3
InChIKeyFKUHCZHJZWOCRL-UHFFFAOYSA-N
XLogP5.41
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54682809
4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54724864
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-methoxybenzenesulfonamide
CID 54682802
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-isocyanobenzenesulfonamide
CID 59964664
N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 70199804
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide
CID 54688961
2,4-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54688960
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 54688967
2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide
CID 54724845
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 54688936
3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 70200888
[3-[cyclopropyl-(4-hydroxy-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-3-yl)methyl]phenyl]carbamic acid
CID 70064114

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]-4-(dimethylamino)benzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(dimethylamino)benzenesulfonamide (CID 54688956) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(dimethylamino)benzenesulfonamide.
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]-4-(dimethylamino)benzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(dimethylamino)benzenesulfonamide is CN(C)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1.
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]-4-(dimethylamino)benzenesulfonamide?
The InChIKey is FKUHCZHJZWOCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-31(2)22-14-16-23(17-15-22)37(34,35)30-21-9-7-8-20(18-21)26(19-12-13-19)27-28(32)24-10-5-3-4-6-11-25(24)36-29(27)33/h7-9,14-19,26,30,32H,3-6,10-13H2,1-2H3.
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]-4-(dimethylamino)benzenesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(dimethylamino)benzenesulfonamide has a molecular weight of 522.67 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 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]-4-(dimethylamino)benzenesulfonamide is sourced from PubChem (CID 54688956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).