2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide

C27H26ClNO6S — CID 70196632

IUPAC2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILESO=C1CCCCCc2oc(=O)c(C(c3cccc(NS(=O)(=O)c4ccccc4Cl)c3)C3CC3)c(O)c21
InChIInChI=1S/C27H26ClNO6S/c28-19-9-4-5-12-22(19)36(33,34)29-18-8-6-7-17(15-18)23(16-13-14-16)25-26(31)24-20(30)10-2-1-3-11-21(24)35-27(25)32/h4-9,12,15-16,23,29,31H,1-3,10-11,13-14H2
InChIKeyFIUHHZYTQPFKTP-UHFFFAOYSA-N
MW528.03 g/mol
LogP5.64
Rot. Bonds6

About 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide

2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 70196632) has the molecular formula C27H26ClNO6S and a molecular weight of 528.03 g/mol. Its IUPAC name is 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
PubChem CID70196632
Molecular FormulaC27H26ClNO6S
Molecular Weight528.03 g/mol
Exact Mass527.12
IUPAC Name2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILESO=C1CCCCCc2oc(=O)c(C(c3cccc(NS(=O)(=O)c4ccccc4Cl)c3)C3CC3)c(O)c21
InChIInChI=1S/C27H26ClNO6S/c28-19-9-4-5-12-22(19)36(33,34)29-18-8-6-7-17(15-18)23(16-13-14-16)25-26(31)24-20(30)10-2-1-3-11-21(24)35-27(25)32/h4-9,12,15-16,23,29,31H,1-3,10-11,13-14H2
InChIKeyFIUHHZYTQPFKTP-UHFFFAOYSA-N
XLogP5.64
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (CID 70196632) is 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is O=C1CCCCCc2oc(=O)c(C(c3cccc(NS(=O)(=O)c4ccccc4Cl)c3)C3CC3)c(O)c21.
What is the InChIKey of 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is FIUHHZYTQPFKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO6S/c28-19-9-4-5-12-22(19)36(33,34)29-18-8-6-7-17(15-18)23(16-13-14-16)25-26(31)24-20(30)10-2-1-3-11-21(24)35-27(25)32/h4-9,12,15-16,23,29,31H,1-3,10-11,13-14H2.
What are the key properties of 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 528.03 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 70196632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).