N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine

C19H21ClFNO2S — CID 156906229

IUPACN-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine
SMILESCCS(=O)(=O)c1c(Cl)cccc1CNC(c1cccc(F)c1)C1CC1
InChIInChI=1S/C19H21ClFNO2S/c1-2-25(23,24)19-15(6-4-8-17(19)20)12-22-18(13-9-10-13)14-5-3-7-16(21)11-14/h3-8,11,13,18,22H,2,9-10,12H2,1H3
InChIKeyRCMUPNAAAVPQOX-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.51
Rot. Bonds7

About N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine

N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine (PubChem CID 156906229) has the molecular formula C19H21ClFNO2S and a molecular weight of 381.90 g/mol. Its IUPAC name is N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine
PubChem CID156906229
Molecular FormulaC19H21ClFNO2S
Molecular Weight381.90 g/mol
Exact Mass381.10
IUPAC NameN-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine
SMILESCCS(=O)(=O)c1c(Cl)cccc1CNC(c1cccc(F)c1)C1CC1
InChIInChI=1S/C19H21ClFNO2S/c1-2-25(23,24)19-15(6-4-8-17(19)20)12-22-18(13-9-10-13)14-5-3-7-16(21)11-14/h3-8,11,13,18,22H,2,9-10,12H2,1H3
InChIKeyRCMUPNAAAVPQOX-UHFFFAOYSA-N
XLogP4.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine?
The IUPAC name of N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine (CID 156906229) is N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine.
What is the SMILES notation for N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine?
The canonical SMILES for N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine is CCS(=O)(=O)c1c(Cl)cccc1CNC(c1cccc(F)c1)C1CC1.
What is the InChIKey of N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine?
The InChIKey is RCMUPNAAAVPQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO2S/c1-2-25(23,24)19-15(6-4-8-17(19)20)12-22-18(13-9-10-13)14-5-3-7-16(21)11-14/h3-8,11,13,18,22H,2,9-10,12H2,1H3.
What are the key properties of N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine?
N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine has a molecular weight of 381.90 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-ethylsulfonylphenyl)methyl]-1-cyclopropyl-1-(3-fluorophenyl)methanamine is sourced from PubChem (CID 156906229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).