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

C14H18ClNO3S — CID 114801186

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(CCCl)C2)c1
InChIInChI=1S/C14H18ClNO3S/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,5-8,10H2,1H3
InChIKeyICEFBGSXCSWYMO-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.18
Rot. Bonds4

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

[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 114801186) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID114801186
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(CCCl)C2)c1
InChIInChI=1S/C14H18ClNO3S/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,5-8,10H2,1H3
InChIKeyICEFBGSXCSWYMO-UHFFFAOYSA-N
XLogP2.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114802108
[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 80661180
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
[3-(methylaminomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 61205641
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
[4-(ethylamino)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 60819092
[3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 72920384
(4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114103994
(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801097
(3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746304
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 114801549
1-(3-methylsulfonylbenzoyl)piperidin-4-one
CID 22397490

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 114801186) is [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)N2CCC(CCCl)C2)c1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is ICEFBGSXCSWYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/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,5-8,10H2,1H3.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 315.82 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 114801186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).