2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide

C13H15ClN4O6S2 — CID 90672802

IUPAC2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1Cl
InChIInChI=1S/C13H15ClN4O6S2/c14-9-7-8(1-2-10(9)25(15,21)22)26(23,24)18-5-3-13(4-6-18)11(19)16-12(20)17-13/h1-2,7H,3-6H2,(H2,15,21,22)(H2,16,17,19,20)
InChIKeyNUVQSIIAHXBIRV-UHFFFAOYSA-N
MW422.87 g/mol
LogP-0.65
Rot. Bonds3

About 2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide

2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide (PubChem CID 90672802) has the molecular formula C13H15ClN4O6S2 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide
PubChem CID90672802
Molecular FormulaC13H15ClN4O6S2
Molecular Weight422.87 g/mol
Exact Mass422.01
IUPAC Name2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1Cl
InChIInChI=1S/C13H15ClN4O6S2/c14-9-7-8(1-2-10(9)25(15,21)22)26(23,24)18-5-3-13(4-6-18)11(19)16-12(20)17-13/h1-2,7H,3-6H2,(H2,15,21,22)(H2,16,17,19,20)
InChIKeyNUVQSIIAHXBIRV-UHFFFAOYSA-N
XLogP-0.65
TPSA155.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide (CID 90672802) is 2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide?
The InChIKey is NUVQSIIAHXBIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O6S2/c14-9-7-8(1-2-10(9)25(15,21)22)26(23,24)18-5-3-13(4-6-18)11(19)16-12(20)17-13/h1-2,7H,3-6H2,(H2,15,21,22)(H2,16,17,19,20).
What are the key properties of 2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide?
2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide has a molecular weight of 422.87 g/mol, XLogP of -0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)sulfonyl]benzenesulfonamide is sourced from PubChem (CID 90672802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).