1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine

C12H16ClNO3S — CID 131912181

IUPAC1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
SMILESCOC1CCN(S(=O)(=O)c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C12H16ClNO3S/c1-9-3-4-11(7-12(9)13)18(15,16)14-6-5-10(8-14)17-2/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyIZNQSWHMVYHSTN-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.06
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine

1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine (PubChem CID 131912181) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
PubChem CID131912181
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
SMILESCOC1CCN(S(=O)(=O)c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C12H16ClNO3S/c1-9-3-4-11(7-12(9)13)18(15,16)14-6-5-10(8-14)17-2/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyIZNQSWHMVYHSTN-UHFFFAOYSA-N
XLogP2.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
CID 129357025
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
2-chloro-6-(3-methoxypyrrolidin-1-yl)sulfonylquinoline
CID 103532783
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531339
4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline
CID 103535330
2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531318
4-(benzenesulfonyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine
CID 90589474
1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541193

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine (CID 131912181) is 1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine is COC1CCN(S(=O)(=O)c2ccc(C)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine?
The InChIKey is IZNQSWHMVYHSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-9-3-4-11(7-12(9)13)18(15,16)14-6-5-10(8-14)17-2/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine?
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine has a molecular weight of 289.78 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine is sourced from PubChem (CID 131912181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).