4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline

C13H16ClFN2O3S — CID 114407954

IUPAC4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
SMILESCOCC1=CCN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CC1
InChIInChI=1S/C13H16ClFN2O3S/c1-20-8-9-2-4-17(5-3-9)21(18,19)13-7-12(16)11(15)6-10(13)14/h2,6-7H,3-5,8,16H2,1H3
InChIKeyLOHFXJICMCXASH-UHFFFAOYSA-N
MW334.80 g/mol
LogP2.03
Rot. Bonds4

About 4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline

4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline (PubChem CID 114407954) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
PubChem CID114407954
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
SMILESCOCC1=CCN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CC1
InChIInChI=1S/C13H16ClFN2O3S/c1-20-8-9-2-4-17(5-3-9)21(18,19)13-7-12(16)11(15)6-10(13)14/h2,6-7H,3-5,8,16H2,1H3
InChIKeyLOHFXJICMCXASH-UHFFFAOYSA-N
XLogP2.03
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407877
1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
CID 114393249
4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973442
5-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407860
4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 61112827
4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407862
2-methoxy-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407928
1-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 61110983
[2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114413877
4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61140332
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511
4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline
CID 61112259

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline?
The IUPAC name of 4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline (CID 114407954) is 4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline?
The canonical SMILES for 4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline is COCC1=CCN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CC1.
What is the InChIKey of 4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline?
The InChIKey is LOHFXJICMCXASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-20-8-9-2-4-17(5-3-9)21(18,19)13-7-12(16)11(15)6-10(13)14/h2,6-7H,3-5,8,16H2,1H3.
What are the key properties of 4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline?
4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline has a molecular weight of 334.80 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline is sourced from PubChem (CID 114407954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).