4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline

C13H19BrN2O2S — CID 54888558

IUPAC4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline
SMILESCC1CC(C)CN(S(=O)(=O)c2cc(Br)ccc2N)C1
InChIInChI=1S/C13H19BrN2O2S/c1-9-5-10(2)8-16(7-9)19(17,18)13-6-11(14)3-4-12(13)15/h3-4,6,9-10H,5,7-8,15H2,1-2H3
InChIKeyHSDACMWCXCDRMB-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.70
Rot. Bonds2

About 4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline

4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline (PubChem CID 54888558) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline
PubChem CID54888558
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline
SMILESCC1CC(C)CN(S(=O)(=O)c2cc(Br)ccc2N)C1
InChIInChI=1S/C13H19BrN2O2S/c1-9-5-10(2)8-16(7-9)19(17,18)13-6-11(14)3-4-12(13)15/h3-4,6,9-10H,5,7-8,15H2,1-2H3
InChIKeyHSDACMWCXCDRMB-UHFFFAOYSA-N
XLogP2.70
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 60986320
(3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol
CID 107212123
5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline
CID 43256810
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-bromoaniline
CID 60986322
4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
CID 61114909
4-bromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61220131
1-(2-amino-4-bromophenyl)sulfonylazetidin-3-ol
CID 107212161
4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline
CID 62205542
1-(2-amino-5-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63168219
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18228816
4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one
CID 54888933
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4,5-dimethylaniline
CID 43097472

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline (CID 54888558) is 4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline is CC1CC(C)CN(S(=O)(=O)c2cc(Br)ccc2N)C1.
What is the InChIKey of 4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline?
The InChIKey is HSDACMWCXCDRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-9-5-10(2)8-16(7-9)19(17,18)13-6-11(14)3-4-12(13)15/h3-4,6,9-10H,5,7-8,15H2,1-2H3.
What are the key properties of 4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline?
4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline has a molecular weight of 347.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,5-dimethylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 54888558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).