1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine

C13H18Cl2N2O2S — CID 119990947

IUPAC1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCN1S(=O)(=O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H18Cl2N2O2S/c1-16-8-13-3-2-4-17(13)20(18,19)9-10-5-11(14)7-12(15)6-10/h5-7,13,16H,2-4,8-9H2,1H3
InChIKeyKYWGGQIHTOURBN-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.51
Rot. Bonds5

About 1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine

1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 119990947) has the molecular formula C13H18Cl2N2O2S and a molecular weight of 337.27 g/mol. Its IUPAC name is 1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
PubChem CID119990947
Molecular FormulaC13H18Cl2N2O2S
Molecular Weight337.27 g/mol
Exact Mass336.05
IUPAC Name1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCN1S(=O)(=O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H18Cl2N2O2S/c1-16-8-13-3-2-4-17(13)20(18,19)9-10-5-11(14)7-12(15)6-10/h5-7,13,16H,2-4,8-9H2,1H3
InChIKeyKYWGGQIHTOURBN-UHFFFAOYSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylmethanamine;hydrochloride
CID 119991099
1-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylmethanamine
CID 119961026
N-methyl-1-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115316522
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
N-(3-chloro-5-fluorophenyl)-2-(methylaminomethyl)piperidine-1-sulfonamide
CID 106087941
N-methyl-1-[1-(2-methylsulfonylethylsulfonyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 119991282
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120712181
1-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316543
3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 115316475
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991169
[(2R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]methanol
CID 109478282

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine (CID 119990947) is 1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine is CNCC1CCCN1S(=O)(=O)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is KYWGGQIHTOURBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2S/c1-16-8-13-3-2-4-17(13)20(18,19)9-10-5-11(14)7-12(15)6-10/h5-7,13,16H,2-4,8-9H2,1H3.
What are the key properties of 1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine?
1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 337.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 119990947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).