N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide

C13H21N3O4S — CID 70736971

IUPACN-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C13H21N3O4S/c1-16-9-12(14-10-16)21(17,18)15-11-2-5-20-13(8-11)3-6-19-7-4-13/h9-11,15H,2-8H2,1H3
InChIKeySORRMSSVDHHYSR-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.43
Rot. Bonds3

About N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide

N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide (PubChem CID 70736971) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide
PubChem CID70736971
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC NameN-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C13H21N3O4S/c1-16-9-12(14-10-16)21(17,18)15-11-2-5-20-13(8-11)3-6-19-7-4-13/h9-11,15H,2-8H2,1H3
InChIKeySORRMSSVDHHYSR-UHFFFAOYSA-N
XLogP0.43
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide (CID 70736971) is N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC2CCOC3(CCOCC3)C2)c1.
What is the InChIKey of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide?
The InChIKey is SORRMSSVDHHYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-16-9-12(14-10-16)21(17,18)15-11-2-5-20-13(8-11)3-6-19-7-4-13/h9-11,15H,2-8H2,1H3.
What are the key properties of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide?
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide has a molecular weight of 315.39 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 70736971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).