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

C29H33NO7S — CID 54688965

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1OC
InChIInChI=1S/C29H33NO7S/c1-35-24-15-14-21(17-25(24)36-2)38(33,34)30-20-9-7-8-19(16-20)26(18-12-13-18)27-28(31)22-10-5-3-4-6-11-23(22)37-29(27)32/h7-9,14-18,26,30-31H,3-6,10-13H2,1-2H3
InChIKeyDXPPSGZWDKIKAH-UHFFFAOYSA-N
MW539.65 g/mol
LogP5.36
Rot. Bonds8

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 54688965) has the molecular formula C29H33NO7S and a molecular weight of 539.65 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]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID54688965
Molecular FormulaC29H33NO7S
Molecular Weight539.65 g/mol
Exact Mass539.20
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1OC
InChIInChI=1S/C29H33NO7S/c1-35-24-15-14-21(17-25(24)36-2)38(33,34)30-20-9-7-8-19(16-20)26(18-12-13-18)27-28(31)22-10-5-3-4-6-11-23(22)37-29(27)32/h7-9,14-18,26,30-31H,3-6,10-13H2,1-2H3
InChIKeyDXPPSGZWDKIKAH-UHFFFAOYSA-N
XLogP5.36
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

Sulfonamide-Substituted Cyclooctylpyranone deriv. 35o
CID 54682802
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35p
CID 54685690
N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)-2H-pyran-3-yl]methyl}phenyl)-4-methoxybenzene-1-sulfonamide
CID 54688928
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35q
CID 54688954
Methyl 3-{[(3,4-dimethoxyphenyl)sulfonyl]amino}-2-methylbenzoate
CID 1006841
Methyl 3-{[(3,4-dimethoxyphenyl)sulfonyl]amino}-4-methylbenzoate
CID 1319308
3-(2,3-Dihydro-1,4-benzodioxine-6-sulfonamido)benzoic acid
CID 1226543
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)amino]benzoic acid
CID 2513391
2-(3,4-Dimethoxybenzenesulfonamido)benzoic acid
CID 2329216
4-[(3,4-dimethoxyphenyl)sulfonylamino]benzoic Acid
CID 8191088
3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic Acid
CID 3492681
4-((4-(2-Methoxyphenoxy)phenyl)sulfonamido)benzoic acid
CID 3492682

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]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide (CID 54688965) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide.
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]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1OC.
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]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is DXPPSGZWDKIKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO7S/c1-35-24-15-14-21(17-25(24)36-2)38(33,34)30-20-9-7-8-19(16-20)26(18-12-13-18)27-28(31)22-10-5-3-4-6-11-23(22)37-29(27)32/h7-9,14-18,26,30-31H,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]-3,4-dimethoxybenzenesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 539.65 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 54688965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).