9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one

C17H28N4O3S — CID 72899373

IUPAC9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nn(C)cc1S(=O)(=O)N1CCC2(CCC(=O)N(C(C)C)C2)CC1
InChIInChI=1S/C17H28N4O3S/c1-13(2)21-12-17(6-5-16(21)22)7-9-20(10-8-17)25(23,24)15-11-19(4)18-14(15)3/h11,13H,5-10,12H2,1-4H3
InChIKeyZKSOMPVVLHTCRQ-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.53
Rot. Bonds3

About 9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one

9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72899373) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72899373
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nn(C)cc1S(=O)(=O)N1CCC2(CCC(=O)N(C(C)C)C2)CC1
InChIInChI=1S/C17H28N4O3S/c1-13(2)21-12-17(6-5-16(21)22)7-9-20(10-8-17)25(23,24)15-11-19(4)18-14(15)3/h11,13H,5-10,12H2,1-4H3
InChIKeyZKSOMPVVLHTCRQ-UHFFFAOYSA-N
XLogP1.53
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one (CID 72899373) is 9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one is Cc1nn(C)cc1S(=O)(=O)N1CCC2(CCC(=O)N(C(C)C)C2)CC1.
What is the InChIKey of 9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZKSOMPVVLHTCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-13(2)21-12-17(6-5-16(21)22)7-9-20(10-8-17)25(23,24)15-11-19(4)18-14(15)3/h11,13H,5-10,12H2,1-4H3.
What are the key properties of 9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one?
9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 368.50 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72899373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).