2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane

C17H22N4O2S — CID 97392899

IUPAC2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane
SMILESCn1cc(CN2CCC3(C2)CN(S(=O)(=O)c2ccccc2)C3)cn1
InChIInChI=1S/C17H22N4O2S/c1-19-10-15(9-18-19)11-20-8-7-17(12-20)13-21(14-17)24(22,23)16-5-3-2-4-6-16/h2-6,9-10H,7-8,11-14H2,1H3
InChIKeyIJTLDIMLVGDRCJ-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.32
Rot. Bonds4

About 2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane

2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane (PubChem CID 97392899) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane
PubChem CID97392899
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane
SMILESCn1cc(CN2CCC3(C2)CN(S(=O)(=O)c2ccccc2)C3)cn1
InChIInChI=1S/C17H22N4O2S/c1-19-10-15(9-18-19)11-20-8-7-17(12-20)13-21(14-17)24(22,23)16-5-3-2-4-6-16/h2-6,9-10H,7-8,11-14H2,1H3
InChIKeyIJTLDIMLVGDRCJ-UHFFFAOYSA-N
XLogP1.32
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
CID 97472438
2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane
CID 131649452
2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
7-[(1-methylpyrazol-4-yl)methyl]-2-(6-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane
CID 97411922
7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane
CID 97472683
[7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone
CID 97472688
N-[(3R)-7-[(1-methylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide
CID 97374880
2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120907742
7-(benzenesulfonyl)-2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octane
CID 97472443
(5S)-2-benzyl-7-methylsulfonyl-2,7-diazaspiro[4.5]decane
CID 3233118
7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155863142
2-benzyl-2,8-diazaspiro[4.5]decane-8-sulfonamide
CID 136518555

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane?
The IUPAC name of 2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane (CID 97392899) is 2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane is Cn1cc(CN2CCC3(C2)CN(S(=O)(=O)c2ccccc2)C3)cn1.
What is the InChIKey of 2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane?
The InChIKey is IJTLDIMLVGDRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-19-10-15(9-18-19)11-20-8-7-17(12-20)13-21(14-17)24(22,23)16-5-3-2-4-6-16/h2-6,9-10H,7-8,11-14H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane?
2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane has a molecular weight of 346.46 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 97392899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).