1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine

C12H16ClNO4S2 — CID 72717812

IUPAC1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)C1
InChIInChI=1S/C12H16ClNO4S2/c1-19(15,16)11-6-7-14(8-11)20(17,18)9-10-4-2-3-5-12(10)13/h2-5,11H,6-9H2,1H3
InChIKeySJIOTCGDYRZJJD-UHFFFAOYSA-N
MW337.85 g/mol
LogP1.29
Rot. Bonds4

About 1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine

1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine (PubChem CID 72717812) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine
PubChem CID72717812
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)C1
InChIInChI=1S/C12H16ClNO4S2/c1-19(15,16)11-6-7-14(8-11)20(17,18)9-10-4-2-3-5-12(10)13/h2-5,11H,6-9H2,1H3
InChIKeySJIOTCGDYRZJJD-UHFFFAOYSA-N
XLogP1.29
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine
CID 110749811
1-[(2-chlorophenyl)methylsulfonyl]-N,N-dimethylpiperidin-4-amine
CID 110868589
1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-amine
CID 119959043
(2S)-1,4-bis[(2-chlorophenyl)methylsulfonyl]-2-methylpiperazine
CID 41301352
2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867919
1-[(2-chlorophenyl)methylsulfonyl]-4-pyrrol-1-ylpiperidine
CID 110721356
4-[(2-chlorophenyl)methylsulfonyl]-2-methylmorpholine
CID 110292466
1-[(2-chlorophenyl)methylsulfonyl]-3,5-dimethylpiperidine
CID 17257572
1-[(2-chlorophenyl)methylsulfonyl]-4,4-dimethylpiperidine
CID 110738679
1-[(2-chlorophenyl)methylsulfonyl]-3-(4-chlorophenyl)sulfonylazetidine
CID 90595184
[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-phenylmethanone
CID 110394038
3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 46967572

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine (CID 72717812) is 1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine is CS(=O)(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine?
The InChIKey is SJIOTCGDYRZJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-19(15,16)11-6-7-14(8-11)20(17,18)9-10-4-2-3-5-12(10)13/h2-5,11H,6-9H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine?
1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine has a molecular weight of 337.85 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine is sourced from PubChem (CID 72717812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).