1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid

C14H16ClNO4S — CID 77024933

IUPAC1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1S(=O)(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO4S/c1-14(13(17)18)8-2-9-16(14)21(19,20)10-7-11-3-5-12(15)6-4-11/h3-7,10H,2,8-9H2,1H3,(H,17,18)
InChIKeyKVJRXNXKXFHQHN-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.58
Rot. Bonds4

About 1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid

1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 77024933) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID77024933
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1S(=O)(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO4S/c1-14(13(17)18)8-2-9-16(14)21(19,20)10-7-11-3-5-12(15)6-4-11/h3-7,10H,2,8-9H2,1H3,(H,17,18)
InChIKeyKVJRXNXKXFHQHN-UHFFFAOYSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604
2-iodo-1-(2-phenylethenylsulfonyl)piperidine-2-carboxylic acid
CID 69339486
1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylpiperazine
CID 32737598
1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
CID 76982988
2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 77024925
1-[2-(4-chlorophenyl)ethenylsulfonyl]-4-ethylpiperazine
CID 78687053
2-methyl-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid
CID 77024923
4-[2-(4-chlorophenyl)ethenylsulfonyl]piperazine-2,6-dione
CID 77111427
ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate
CID 26947501
2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 82838547
1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595620
3-amino-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 107322916

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid (CID 77024933) is 1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1S(=O)(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is KVJRXNXKXFHQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-14(13(17)18)8-2-9-16(14)21(19,20)10-7-11-3-5-12(15)6-4-11/h3-7,10H,2,8-9H2,1H3,(H,17,18).
What are the key properties of 1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 329.81 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 77024933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).