[2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone

C18H20N2O3S — CID 120999319

IUPAC[2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone
SMILESCNC1CCN(S(=O)(=O)c2ccccc2C(=O)c2ccccc2)C1
InChIInChI=1S/C18H20N2O3S/c1-19-15-11-12-20(13-15)24(22,23)17-10-6-5-9-16(17)18(21)14-7-3-2-4-8-14/h2-10,15,19H,11-13H2,1H3
InChIKeyMVLZLEHIPCCEGQ-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.90
Rot. Bonds5

About [2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone

[2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone (PubChem CID 120999319) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone
PubChem CID120999319
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone
SMILESCNC1CCN(S(=O)(=O)c2ccccc2C(=O)c2ccccc2)C1
InChIInChI=1S/C18H20N2O3S/c1-19-15-11-12-20(13-15)24(22,23)17-10-6-5-9-16(17)18(21)14-7-3-2-4-8-14/h2-10,15,19H,11-13H2,1H3
InChIKeyMVLZLEHIPCCEGQ-UHFFFAOYSA-N
XLogP1.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride
CID 120999042
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
N-butyl-N-methyl-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 120715260
N-methyl-1-naphthalen-1-ylsulfonylpiperidin-3-amine;hydrochloride
CID 120714484
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
N-methyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119963029
methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963116
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride
CID 67524094
bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride
CID 172708331
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
N-[4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 115300406

Frequently Asked Questions

What is the IUPAC name of [2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone?
The IUPAC name of [2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone (CID 120999319) is [2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone.
What is the SMILES notation for [2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone?
The canonical SMILES for [2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone is CNC1CCN(S(=O)(=O)c2ccccc2C(=O)c2ccccc2)C1.
What is the InChIKey of [2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone?
The InChIKey is MVLZLEHIPCCEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-19-15-11-12-20(13-15)24(22,23)17-10-6-5-9-16(17)18(21)14-7-3-2-4-8-14/h2-10,15,19H,11-13H2,1H3.
What are the key properties of [2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone?
[2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone has a molecular weight of 344.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone is sourced from PubChem (CID 120999319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).