1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine

C16H23ClN2O2S — CID 126814606

IUPAC1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine
SMILESCc1ccc(CN2CCC(S(=O)(=O)N3CCCC3)C2)cc1Cl
InChIInChI=1S/C16H23ClN2O2S/c1-13-4-5-14(10-16(13)17)11-18-9-6-15(12-18)22(20,21)19-7-2-3-8-19/h4-5,10,15H,2-3,6-9,11-12H2,1H3
InChIKeyAFTQSXFHZABHNQ-UHFFFAOYSA-N
MW342.89 g/mol
LogP2.65
Rot. Bonds4

About 1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine

1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine (PubChem CID 126814606) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is 1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine.

Molecular Properties

Compound Name1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine
PubChem CID126814606
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC Name1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine
SMILESCc1ccc(CN2CCC(S(=O)(=O)N3CCCC3)C2)cc1Cl
InChIInChI=1S/C16H23ClN2O2S/c1-13-4-5-14(10-16(13)17)11-18-9-6-15(12-18)22(20,21)19-7-2-3-8-19/h4-5,10,15H,2-3,6-9,11-12H2,1H3
InChIKeyAFTQSXFHZABHNQ-UHFFFAOYSA-N
XLogP2.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-4-methylphenyl)methyl]-3-(difluoromethylsulfonylmethyl)azetidine
CID 167806090
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 106819036
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 106817832
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 31690530
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene
CID 167629819
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 106818963
1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 11382802
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43925168
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 6456279

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine?
The IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine (CID 126814606) is 1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine.
What is the SMILES notation for 1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine?
The canonical SMILES for 1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine is Cc1ccc(CN2CCC(S(=O)(=O)N3CCCC3)C2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine?
The InChIKey is AFTQSXFHZABHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-13-4-5-14(10-16(13)17)11-18-9-6-15(12-18)22(20,21)19-7-2-3-8-19/h4-5,10,15H,2-3,6-9,11-12H2,1H3.
What are the key properties of 1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine?
1-[(3-chloro-4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine has a molecular weight of 342.89 g/mol, XLogP of 2.65, 4 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)methyl]-3-pyrrolidin-1-ylsulfonylpyrrolidine is sourced from PubChem (CID 126814606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).