3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline

C13H19Cl2N3O2S — CID 114542749

IUPAC3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2c(Cl)cc(N)cc2Cl)CC(C)N1C
InChIInChI=1S/C13H19Cl2N3O2S/c1-8-6-18(7-9(2)17(8)3)21(19,20)13-11(14)4-10(16)5-12(13)15/h4-5,8-9H,6-7,16H2,1-3H3
InChIKeyJQULUTAWUMWLJP-UHFFFAOYSA-N
MW352.29 g/mol
LogP2.29
Rot. Bonds2

About 3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline

3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline (PubChem CID 114542749) has the molecular formula C13H19Cl2N3O2S and a molecular weight of 352.29 g/mol. Its IUPAC name is 3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
PubChem CID114542749
Molecular FormulaC13H19Cl2N3O2S
Molecular Weight352.29 g/mol
Exact Mass351.06
IUPAC Name3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2c(Cl)cc(N)cc2Cl)CC(C)N1C
InChIInChI=1S/C13H19Cl2N3O2S/c1-8-6-18(7-9(2)17(8)3)21(19,20)13-11(14)4-10(16)5-12(13)15/h4-5,8-9H,6-7,16H2,1-3H3
InChIKeyJQULUTAWUMWLJP-UHFFFAOYSA-N
XLogP2.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 52.29
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

3,5-dichloro-4-(2,6-dimethylmorpholin-4-yl)sulfonylaniline
CID 43257069
3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542789
3,5-dichloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103504991
3,5-dichloro-4-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43257079
2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542755
3,5-dichloro-4-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591883
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542810
4-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-1,2,6-trimethylpiperazine
CID 113498483
3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407765
3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 106585755
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline
CID 61105694
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18228816

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline (CID 114542749) is 3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline is CC1CN(S(=O)(=O)c2c(Cl)cc(N)cc2Cl)CC(C)N1C.
What is the InChIKey of 3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The InChIKey is JQULUTAWUMWLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N3O2S/c1-8-6-18(7-9(2)17(8)3)21(19,20)13-11(14)4-10(16)5-12(13)15/h4-5,8-9H,6-7,16H2,1-3H3.
What are the key properties of 3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline has a molecular weight of 352.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 114542749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).