4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid

C19H28N2O10S2 — CID 12004741

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid
SMILESCC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O6S2.C2H2O4/c1-14(2)13-18-26(20,21)15-3-5-16(6-4-15)27(22,23)19-9-7-17(8-10-19)24-11-12-25-17;3-1(4)2(5)6/h3-6,14,18H,7-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGWTSBYBRPCVHOU-UHFFFAOYSA-N
MW508.57 g/mol
LogP0.30
Rot. Bonds6

About 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid (PubChem CID 12004741) has the molecular formula C19H28N2O10S2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid
PubChem CID12004741
Molecular FormulaC19H28N2O10S2
Molecular Weight508.57 g/mol
Exact Mass508.12
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid
SMILESCC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O6S2.C2H2O4/c1-14(2)13-18-26(20,21)15-3-5-16(6-4-15)27(22,23)19-9-7-17(8-10-19)24-11-12-25-17;3-1(4)2(5)6/h3-6,14,18H,7-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGWTSBYBRPCVHOU-UHFFFAOYSA-N
XLogP0.30
TPSA176.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid (CID 12004741) is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid is CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid?
The InChIKey is GWTSBYBRPCVHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6S2.C2H2O4/c1-14(2)13-18-26(20,21)15-3-5-16(6-4-15)27(22,23)19-9-7-17(8-10-19)24-11-12-25-17;3-1(4)2(5)6/h3-6,14,18H,7-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid?
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid has a molecular weight of 508.57 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-methylpropyl)benzenesulfonamide;oxalic acid is sourced from PubChem (CID 12004741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).