1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid

C14H18ClNO5S — CID 154744802

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1C(C(=O)O)CCN1S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H18ClNO5S/c1-3-12-10(14(17)18)6-7-16(12)22(19,20)9-4-5-13(21-2)11(15)8-9/h4-5,8,10,12H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyMRASBCJQOYOMBY-UHFFFAOYSA-N
MW347.82 g/mol
LogP2.22
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid

1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid (PubChem CID 154744802) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid
PubChem CID154744802
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1C(C(=O)O)CCN1S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H18ClNO5S/c1-3-12-10(14(17)18)6-7-16(12)22(19,20)9-4-5-13(21-2)11(15)8-9/h4-5,8,10,12H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyMRASBCJQOYOMBY-UHFFFAOYSA-N
XLogP2.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841637
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665618
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-propan-2-ylpyrrolidine
CID 47411048
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458559
4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 117022263
(2R,5R)-4-(3-chloro-4-methoxyphenyl)sulfonyl-2,5-dimethylmorpholine
CID 51943139
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644
(2R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(furan-2-yl)pyrrolidine
CID 51550831

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid (CID 154744802) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid is CCC1C(C(=O)O)CCN1S(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is MRASBCJQOYOMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-3-12-10(14(17)18)6-7-16(12)22(19,20)9-4-5-13(21-2)11(15)8-9/h4-5,8,10,12H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid?
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 347.82 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonyl-2-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154744802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).