1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine

C13H18ClFN2O2S — CID 81457130

IUPAC1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CCC(C)C2)cc(F)c1Cl
InChIInChI=1S/C13H18ClFN2O2S/c1-9-3-4-17(8-9)20(18,19)11-5-10(7-16-2)13(14)12(15)6-11/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeySXYADCXRYKOKFG-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.23
Rot. Bonds4

About 1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine

1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine (PubChem CID 81457130) has the molecular formula C13H18ClFN2O2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
PubChem CID81457130
Molecular FormulaC13H18ClFN2O2S
Molecular Weight320.82 g/mol
Exact Mass320.08
IUPAC Name1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CCC(C)C2)cc(F)c1Cl
InChIInChI=1S/C13H18ClFN2O2S/c1-9-3-4-17(8-9)20(18,19)11-5-10(7-16-2)13(14)12(15)6-11/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeySXYADCXRYKOKFG-UHFFFAOYSA-N
XLogP2.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-chloro-3-fluoro-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 81457801
[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541465
N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 81452348
4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 81452514
[2-fluoro-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 81435857
1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 103541366
[2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol
CID 81451955
N-[[2-chloro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]cyclopropanamine
CID 107091372
1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine
CID 103541437
[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine
CID 102971844
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
4-chloro-N-ethyl-3-fluoro-5-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide
CID 81457009

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine (CID 81457130) is 1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)N2CCC(C)C2)cc(F)c1Cl.
What is the InChIKey of 1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine?
The InChIKey is SXYADCXRYKOKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S/c1-9-3-4-17(8-9)20(18,19)11-5-10(7-16-2)13(14)12(15)6-11/h5-6,9,16H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine?
1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine has a molecular weight of 320.82 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine is sourced from PubChem (CID 81457130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).