[3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone

C20H27NO3S — CID 154870125

IUPAC[3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone
SMILESO=C(C1CCC2(CCC2)CC1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H27NO3S/c22-19(16-7-12-20(13-8-16)10-4-11-20)21-14-9-18(15-21)25(23,24)17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2
InChIKeyCBVWIAZCGNOZAA-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.42
Rot. Bonds3

About [3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone

[3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone (PubChem CID 154870125) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is [3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone
PubChem CID154870125
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone
SMILESO=C(C1CCC2(CCC2)CC1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H27NO3S/c22-19(16-7-12-20(13-8-16)10-4-11-20)21-14-9-18(15-21)25(23,24)17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2
InChIKeyCBVWIAZCGNOZAA-UHFFFAOYSA-N
XLogP3.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(benzenesulfonyl)piperidin-1-yl]-cyclopentylmethanone
CID 90589335
[4-(benzenesulfonyl)piperidin-1-yl]-cyclohexylmethanone
CID 90589378
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
CID 90584874
3-(benzenesulfonyl)piperidine-1-carboxylic acid
CID 91356890
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
[3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene
CID 144882316
(3R)-3-(benzenesulfonyl)-N-ethylpyrrolidine-1-carboxamide
CID 97414974
(3S)-3-(benzenesulfonyl)-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 97354940
[(3R)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(1-thiophen-2-ylcyclopentyl)methanone
CID 97354893
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 90584897
[3-(benzenesulfonylmethyl)piperidin-1-yl]-cyclobutylmethanone
CID 110661911
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
CID 71805586

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone?
The IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone (CID 154870125) is [3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone.
What is the SMILES notation for [3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone?
The canonical SMILES for [3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone is O=C(C1CCC2(CCC2)CC1)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone?
The InChIKey is CBVWIAZCGNOZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S/c22-19(16-7-12-20(13-8-16)10-4-11-20)21-14-9-18(15-21)25(23,24)17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2.
What are the key properties of [3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone?
[3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone has a molecular weight of 361.51 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone is sourced from PubChem (CID 154870125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).