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

C31H36N2O8S — CID 70199324

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

3-[bis(2-hydroxyethyl)amino]-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 70199324) has the molecular formula C31H36N2O8S and a molecular weight of 596.70 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)amino]-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 Name: 3-[bis(2-hydroxyethyl)amino]-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
• PubChem CID: 70199324
• Molecular Formula: C31H36N2O8S
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.22
• IUPAC Name: 3-[bis(2-hydroxyethyl)amino]-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
• SMILES: O=C1CCCCCc2oc(=O)c(C(c3cccc(NS(=O)(=O)c4cccc(N(CCO)CCO)c4)c3)C3CC3)c(O)c21
• InChI: InChI=1S/C31H36N2O8S/c34-16-14-33(15-17-35)23-8-5-9-24(19-23)42(39,40)32-22-7-4-6-21(18-22)27(20-12-13-20)29-30(37)28-25(36)10-2-1-3-11-26(28)41-31(29)38/h4-9,18-20,27,32,34-35,37H,1-3,10-17H2
• InChIKey: MSZLIRLWWVDILP-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)amino]-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 3-[bis(2-hydroxyethyl)amino]-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (CID 70199324) is 3-[bis(2-hydroxyethyl)amino]-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 3-[bis(2-hydroxyethyl)amino]-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 3-[bis(2-hydroxyethyl)amino]-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)c4cccc(N(CCO)CCO)c4)c3)C3CC3)c(O)c21.

What is the InChIKey of 3-[bis(2-hydroxyethyl)amino]-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 MSZLIRLWWVDILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O8S/c34-16-14-33(15-17-35)23-8-5-9-24(19-23)42(39,40)32-22-7-4-6-21(18-22)27(20-12-13-20)29-30(37)28-25(36)10-2-1-3-11-26(28)41-31(29)38/h4-9,18-20,27,32,34-35,37H,1-3,10-17H2.

What are the key properties of 3-[bis(2-hydroxyethyl)amino]-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?

3-[bis(2-hydroxyethyl)amino]-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 596.70 g/mol, XLogP of 3.78, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[bis(2-hydroxyethyl)amino]-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 70199324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).