[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone

C14H20N2O3S — CID 114802108

IUPAC[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(CCN)C2)c1
InChIInChI=1S/C14H20N2O3S/c1-20(18,19)13-4-2-3-12(9-13)14(17)16-8-6-11(10-16)5-7-15/h2-4,9,11H,5-8,10,15H2,1H3
InChIKeySAHKHVXYGRALPX-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.90
Rot. Bonds4

About [3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone

[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 114802108) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is [3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID114802108
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(CCN)C2)c1
InChIInChI=1S/C14H20N2O3S/c1-20(18,19)13-4-2-3-12(9-13)14(17)16-8-6-11(10-16)5-7-15/h2-4,9,11H,5-8,10,15H2,1H3
InChIKeySAHKHVXYGRALPX-UHFFFAOYSA-N
XLogP0.90
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114801186
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 80661180
[3-(methylaminomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 61205641
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 114802085
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119486439
[3-(2-aminoethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 63766901
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 107160125
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 114802115
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 119486514
[3-(2-aminoethyl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 63767654
[4-(ethylamino)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 60819092

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 114802108) is [3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)N2CCC(CCN)C2)c1.
What is the InChIKey of [3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is SAHKHVXYGRALPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-20(18,19)13-4-2-3-12(9-13)14(17)16-8-6-11(10-16)5-7-15/h2-4,9,11H,5-8,10,15H2,1H3.
What are the key properties of [3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 296.39 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 114802108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).