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

C27H29NO5S — CID 162460213

IUPACN-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1ccc(NS(=O)(=O)c3ccccc3)cc1)C1CC1)CCCCCC2
InChIInChI=1S/C27H29NO5S/c29-26-22-10-6-1-2-7-11-23(22)33-27(30)25(26)24(18-12-13-18)19-14-16-20(17-15-19)28-34(31,32)21-8-4-3-5-9-21/h3-5,8-9,14-18,24,28-29H,1-2,6-7,10-13H2
InChIKeyOTTNBTKDXAZMMN-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.35
Rot. Bonds6

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

N-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 162460213) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
PubChem CID162460213
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC NameN-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1ccc(NS(=O)(=O)c3ccccc3)cc1)C1CC1)CCCCCC2
InChIInChI=1S/C27H29NO5S/c29-26-22-10-6-1-2-7-11-23(22)33-27(30)25(26)24(18-12-13-18)19-14-16-20(17-15-19)28-34(31,32)21-8-4-3-5-9-21/h3-5,8-9,14-18,24,28-29H,1-2,6-7,10-13H2
InChIKeyOTTNBTKDXAZMMN-UHFFFAOYSA-N
XLogP5.35
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
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
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
N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide
CID 139692367
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide
CID 70063442
[3-[cyclopropyl-(4-hydroxy-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-3-yl)methyl]phenyl]carbamic acid
CID 70064114
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
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (CID 162460213) is N-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is O=c1oc2c(c(O)c1C(c1ccc(NS(=O)(=O)c3ccccc3)cc1)C1CC1)CCCCCC2.
What is the InChIKey of N-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is OTTNBTKDXAZMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5S/c29-26-22-10-6-1-2-7-11-23(22)33-27(30)25(26)24(18-12-13-18)19-14-16-20(17-15-19)28-34(31,32)21-8-4-3-5-9-21/h3-5,8-9,14-18,24,28-29H,1-2,6-7,10-13H2.
What are the key properties of N-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
N-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 479.60 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 162460213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).