5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide

C21H31N3O4S — CID 71905599

IUPAC5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)N2CCN(C(C)=O)C3(CCCCC3)C2)cc(C)c1C
InChIInChI=1S/C21H31N3O4S/c1-15-12-18(13-19(16(15)2)29(27,28)22-4)20(26)23-10-11-24(17(3)25)21(14-23)8-6-5-7-9-21/h12-13,22H,5-11,14H2,1-4H3
InChIKeyASEMRVJHVCOQNU-UHFFFAOYSA-N
MW421.56 g/mol
LogP2.22
Rot. Bonds3

About 5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide

5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide (PubChem CID 71905599) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide
PubChem CID71905599
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)N2CCN(C(C)=O)C3(CCCCC3)C2)cc(C)c1C
InChIInChI=1S/C21H31N3O4S/c1-15-12-18(13-19(16(15)2)29(27,28)22-4)20(26)23-10-11-24(17(3)25)21(14-23)8-6-5-7-9-21/h12-13,22H,5-11,14H2,1-4H3
InChIKeyASEMRVJHVCOQNU-UHFFFAOYSA-N
XLogP2.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide?
The IUPAC name of 5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide (CID 71905599) is 5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide.
What is the SMILES notation for 5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide?
The canonical SMILES for 5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide is CNS(=O)(=O)c1cc(C(=O)N2CCN(C(C)=O)C3(CCCCC3)C2)cc(C)c1C.
What is the InChIKey of 5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide?
The InChIKey is ASEMRVJHVCOQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-15-12-18(13-19(16(15)2)29(27,28)22-4)20(26)23-10-11-24(17(3)25)21(14-23)8-6-5-7-9-21/h12-13,22H,5-11,14H2,1-4H3.
What are the key properties of 5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide?
5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide has a molecular weight of 421.56 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-N,2,3-trimethylbenzenesulfonamide is sourced from PubChem (CID 71905599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).