4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline

C13H19BrN2O3S — CID 65206653

IUPAC4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
SMILESCOCC1CCN(S(=O)(=O)c2cc(N)ccc2Br)CC1
InChIInChI=1S/C13H19BrN2O3S/c1-19-9-10-4-6-16(7-5-10)20(17,18)13-8-11(15)2-3-12(13)14/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyHDZQRRJJYIYCHO-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.08
Rot. Bonds4

About 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline

4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline (PubChem CID 65206653) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
PubChem CID65206653
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
SMILESCOCC1CCN(S(=O)(=O)c2cc(N)ccc2Br)CC1
InChIInChI=1S/C13H19BrN2O3S/c1-19-9-10-4-6-16(7-5-10)20(17,18)13-8-11(15)2-3-12(13)14/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyHDZQRRJJYIYCHO-UHFFFAOYSA-N
XLogP2.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.08
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

5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 64568412
3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62200546
4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166020
[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963828
[1-(5-amino-2-bromophenyl)sulfonylazetidin-3-yl]methanol
CID 107213096
2,4-difluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973249
4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 65206857
[1-(5-amino-2-bromophenyl)sulfonylpiperidin-3-yl]methanol
CID 65207002
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 64570002
1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine
CID 47306024
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 65207194
4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973442

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
The IUPAC name of 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline (CID 65206653) is 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
The canonical SMILES for 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline is COCC1CCN(S(=O)(=O)c2cc(N)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
The InChIKey is HDZQRRJJYIYCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-19-9-10-4-6-16(7-5-10)20(17,18)13-8-11(15)2-3-12(13)14/h2-3,8,10H,4-7,9,15H2,1H3.
What are the key properties of 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline has a molecular weight of 363.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline is sourced from PubChem (CID 65206653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).