3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

About 3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138681285) has the molecular formula C26H32N4O9S2 and a molecular weight of 608.70 g/mol. Its IUPAC name is 3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name	3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
PubChem CID	138681285
Molecular Formula	C26H32N4O9S2
Molecular Weight	608.70 g/mol
Exact Mass	608.16
IUPAC Name	3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILES	CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5c(c4)C(=O)C(=O)N5)CC3)C2)c1
InChI	InChI=1S/C26H32N4O9S2/c1-27-40(34,35)20-4-2-3-19(11-20)38-16-18(31)14-28-17-13-26(39-15-17)7-9-30(10-8-26)41(36,37)21-5-6-23-22(12-21)24(32)25(33)29-23/h2-6,11-12,17-18,27-28,31H,7-10,13-16H2,1H3,(H,29,32,33)
InChIKey	PVZPJULQKICBAC-UHFFFAOYSA-N
XLogP	0.07
TPSA	180.44 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138681285) is 3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5c(c4)C(=O)C(=O)N5)CC3)C2)c1.

What is the InChIKey of 3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The InChIKey is PVZPJULQKICBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O9S2/c1-27-40(34,35)20-4-2-3-19(11-20)38-16-18(31)14-28-17-13-26(39-15-17)7-9-30(10-8-26)41(36,37)21-5-6-23-22(12-21)24(32)25(33)29-23/h2-6,11-12,17-18,27-28,31H,7-10,13-16H2,1H3,(H,29,32,33).

What are the key properties of 3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 608.70 g/mol, XLogP of 0.07, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[8-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).