4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline

C13H18ClFN2O3S — CID 63973442

IUPAC4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
SMILESCOCC1CCN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CC1
InChIInChI=1S/C13H18ClFN2O3S/c1-20-8-9-2-4-17(5-3-9)21(18,19)13-7-12(16)11(15)6-10(13)14/h6-7,9H,2-5,8,16H2,1H3
InChIKeyRHMYSIXHFBLXAP-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.11
Rot. Bonds4

About 4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline

4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline (PubChem CID 63973442) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
PubChem CID63973442
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
SMILESCOCC1CCN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CC1
InChIInChI=1S/C13H18ClFN2O3S/c1-20-8-9-2-4-17(5-3-9)21(18,19)13-7-12(16)11(15)6-10(13)14/h6-7,9H,2-5,8,16H2,1H3
InChIKeyRHMYSIXHFBLXAP-UHFFFAOYSA-N
XLogP2.11
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973249
1-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 61110983
4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 61112827
1-[1-(5-amino-2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835212
4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407954
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511
4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61140332
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978143
4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 61113392
4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 65206653
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419326

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
The IUPAC name of 4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline (CID 63973442) is 4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
The canonical SMILES for 4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline is COCC1CCN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CC1.
What is the InChIKey of 4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
The InChIKey is RHMYSIXHFBLXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c1-20-8-9-2-4-17(5-3-9)21(18,19)13-7-12(16)11(15)6-10(13)14/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of 4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline has a molecular weight of 336.82 g/mol, XLogP of 2.11, 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)piperidin-1-yl]sulfonylaniline is sourced from PubChem (CID 63973442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).