4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one

C14H19NO3S — CID 66668829

IUPAC4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one
SMILESCC(=O)CCc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C14H19NO3S/c1-12(16)7-8-13-5-4-6-14(11-13)19(17,18)15-9-2-3-10-15/h4-6,11H,2-3,7-10H2,1H3
InChIKeyBMVAEODBEJEQCT-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.99
Rot. Bonds5

About 4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one

4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one (PubChem CID 66668829) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one
PubChem CID66668829
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one
SMILESCC(=O)CCc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C14H19NO3S/c1-12(16)7-8-13-5-4-6-14(11-13)19(17,18)15-9-2-3-10-15/h4-6,11H,2-3,7-10H2,1H3
InChIKeyBMVAEODBEJEQCT-UHFFFAOYSA-N
XLogP1.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-propylphenyl)sulfonylpyrrolidine
CID 142264878
1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine
CID 71691379
N-[2-(3-hydroxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 52792200
(3R)-1-[3-(methoxymethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 136580990
4-amino-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide
CID 119312860
N-(3-phenylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688937
cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
CID 95285827
5-methoxy-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]pentanamide
CID 60621896
3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide
CID 2962070
3-(3-fluorophenyl)-1-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110604614
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480
3-(4-fluorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30684734

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one?
The IUPAC name of 4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one (CID 66668829) is 4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one.
What is the SMILES notation for 4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one?
The canonical SMILES for 4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one is CC(=O)CCc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one?
The InChIKey is BMVAEODBEJEQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-12(16)7-8-13-5-4-6-14(11-13)19(17,18)15-9-2-3-10-15/h4-6,11H,2-3,7-10H2,1H3.
What are the key properties of 4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one?
4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one has a molecular weight of 281.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrrolidin-1-ylsulfonylphenyl)butan-2-one is sourced from PubChem (CID 66668829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).