2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide

C22H30N4O3S — CID 53183491

IUPAC2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide
SMILESO=C(NCCCn1cccn1)C1CN(S(=O)(=O)c2ccccc2)CC12CCCCC2
InChIInChI=1S/C22H30N4O3S/c27-21(23-13-7-15-25-16-8-14-24-25)20-17-26(18-22(20)11-5-2-6-12-22)30(28,29)19-9-3-1-4-10-19/h1,3-4,8-10,14,16,20H,2,5-7,11-13,15,17-18H2,(H,23,27)
InChIKeySSSQZSIAUXBOSQ-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.66
Rot. Bonds7

About 2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide

2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide (PubChem CID 53183491) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide
PubChem CID53183491
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide
SMILESO=C(NCCCn1cccn1)C1CN(S(=O)(=O)c2ccccc2)CC12CCCCC2
InChIInChI=1S/C22H30N4O3S/c27-21(23-13-7-15-25-16-8-14-24-25)20-17-26(18-22(20)11-5-2-6-12-22)30(28,29)19-9-3-1-4-10-19/h1,3-4,8-10,14,16,20H,2,5-7,11-13,15,17-18H2,(H,23,27)
InChIKeySSSQZSIAUXBOSQ-UHFFFAOYSA-N
XLogP2.66
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide?
The IUPAC name of 2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide (CID 53183491) is 2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide is O=C(NCCCn1cccn1)C1CN(S(=O)(=O)c2ccccc2)CC12CCCCC2.
What is the InChIKey of 2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide?
The InChIKey is SSSQZSIAUXBOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c27-21(23-13-7-15-25-16-8-14-24-25)20-17-26(18-22(20)11-5-2-6-12-22)30(28,29)19-9-3-1-4-10-19/h1,3-4,8-10,14,16,20H,2,5-7,11-13,15,17-18H2,(H,23,27).
What are the key properties of 2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide?
2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 53183491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).