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

C27H29N3O5S2 — CID 70074998

IUPACN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)C(c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C27H29N3O5S2/c1-16(2)23(24-26(31)19-11-5-3-4-6-13-21(19)35-27(24)32)17-9-7-10-18(15-17)30-37(33,34)22-14-8-12-20-25(22)29-36-28-20/h7-10,12,14-16,23,30-31H,3-6,11,13H2,1-2H3
InChIKeyMGAAABLGWHURMY-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.60
Rot. Bonds6

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

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 70074998) has the molecular formula C27H29N3O5S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID70074998
Molecular FormulaC27H29N3O5S2
Molecular Weight539.68 g/mol
Exact Mass539.15
IUPAC NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)C(c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C27H29N3O5S2/c1-16(2)23(24-26(31)19-11-5-3-4-6-13-21(19)35-27(24)32)17-9-7-10-18(15-17)30-37(33,34)22-14-8-12-20-25(22)29-36-28-20/h7-10,12,14-16,23,30-31H,3-6,11,13H2,1-2H3
InChIKeyMGAAABLGWHURMY-UHFFFAOYSA-N
XLogP5.60
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

Analyze N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide with MolForge

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Related Compounds

4-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-3-phenylbutanoic acid
CID 4664354
3-(Benzo[c][1,2,5]thiadiazole-4-sulfonamido)benzoic acid
CID 702613
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 54724854
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 54724949
N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 54735721
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1,2,3-benzothiadiazole-4-sulfonamide
CID 54736847
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 67713660
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 67713665
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 67713730
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 67713732
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 67714139
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-5-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 67714141

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 70074998) is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is CC(C)C(c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is MGAAABLGWHURMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-16(2)23(24-26(31)19-11-5-3-4-6-13-21(19)35-27(24)32)17-9-7-10-18(15-17)30-37(33,34)22-14-8-12-20-25(22)29-36-28-20/h7-10,12,14-16,23,30-31H,3-6,11,13H2,1-2H3.
What are the key properties of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 539.68 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 70074998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).