[1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine

C20H22ClN2O3S+ — CID 22663728

IUPAC[1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
SMILESCc1cc([N+]2(S(C)(=O)=O)C=C(CN)C=CC2)c(Cl)cc1Oc1ccccc1
InChIInChI=1S/C20H22ClN2O3S/c1-15-11-19(18(21)12-20(15)26-17-8-4-3-5-9-17)23(27(2,24)25)10-6-7-16(13-22)14-23/h3-9,11-12,14H,10,13,22H2,1-2H3/q+1
InChIKeyIGPPGOWMQHRMCZ-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.12
Rot. Bonds5

About [1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine

[1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663728) has the molecular formula C20H22ClN2O3S+ and a molecular weight of 405.93 g/mol. Its IUPAC name is [1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663728
Molecular FormulaC20H22ClN2O3S+
Molecular Weight405.93 g/mol
Exact Mass405.10
IUPAC Name[1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
SMILESCc1cc([N+]2(S(C)(=O)=O)C=C(CN)C=CC2)c(Cl)cc1Oc1ccccc1
InChIInChI=1S/C20H22ClN2O3S/c1-15-11-19(18(21)12-20(15)26-17-8-4-3-5-9-17)23(27(2,24)25)10-6-7-16(13-22)14-23/h3-9,11-12,14H,10,13,22H2,1-2H3/q+1
InChIKeyIGPPGOWMQHRMCZ-UHFFFAOYSA-N
XLogP4.12
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[3-(2-fluorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
CID 22663857
[1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
CID 22663903
[1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
CID 22663916
4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione
CID 22663533
[1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
CID 22663709
(2-chloro-6-phenoxyphenyl)methanamine
CID 2777206
2-bromo-5-methyl-4-phenoxyaniline
CID 134607216
2,6-dichloro-3-methoxy-4-phenoxyaniline
CID 88611773
[2-(3-methylsulfonylphenoxy)phenyl]methanamine
CID 43806812
1,2,3,4-tetrachloro-5-phenoxybenzene
CID 23274708
2-chloro-5-methyl-4-phenoxypyridine
CID 83269011
[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 63086683

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine (CID 22663728) is [1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine is Cc1cc([N+]2(S(C)(=O)=O)C=C(CN)C=CC2)c(Cl)cc1Oc1ccccc1.
What is the InChIKey of [1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is IGPPGOWMQHRMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN2O3S/c1-15-11-19(18(21)12-20(15)26-17-8-4-3-5-9-17)23(27(2,24)25)10-6-7-16(13-22)14-23/h3-9,11-12,14H,10,13,22H2,1-2H3/q+1.
What are the key properties of [1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
[1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 405.93 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).