3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide

C16H16Cl2N2O4S — CID 166255880

IUPAC3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C16H16Cl2N2O4S/c1-20(2)16(22)11-5-3-4-10(6-11)9-19-25(23,24)14-8-12(17)7-13(18)15(14)21/h3-8,19,21H,9H2,1-2H3
InChIKeyPXTHNNGFRSKXBP-UHFFFAOYSA-N
MW403.29 g/mol
LogP2.88
Rot. Bonds5

About 3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide

3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide (PubChem CID 166255880) has the molecular formula C16H16Cl2N2O4S and a molecular weight of 403.29 g/mol. Its IUPAC name is 3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide
PubChem CID166255880
Molecular FormulaC16H16Cl2N2O4S
Molecular Weight403.29 g/mol
Exact Mass402.02
IUPAC Name3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C16H16Cl2N2O4S/c1-20(2)16(22)11-5-3-4-10(6-11)9-19-25(23,24)14-8-12(17)7-13(18)15(14)21/h3-8,19,21H,9H2,1-2H3
InChIKeyPXTHNNGFRSKXBP-UHFFFAOYSA-N
XLogP2.88
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[(4-chlorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 21227266
N,N-dimethyl-3-(methylaminomethyl)benzamide
CID 83814364
3-[[(4-chlorophenyl)sulfonylamino]methyl]-N,N-diethylbenzamide
CID 68826106
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
CID 3867018
3-[[[2-(2,6-dichlorophenyl)acetyl]amino]methyl]-N,N-dimethylbenzamide
CID 46424487
3,4-dichloro-N-[[3-(dimethylcarbamoyl)phenyl]methyl]benzamide
CID 46424594
4-chloro-3-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylsulfamoyl]benzoic acid
CID 66616696
4-chloro-3-[(3-chlorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738770
3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid
CID 166210716
3-[[(5-chloro-2-methylpyrimidin-4-yl)amino]methyl]-N,N-dimethylbenzamide
CID 137334174
3-[(2-ethylanilino)methyl]-N,N-dimethylbenzamide
CID 84558207
4-chloro-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738724

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide (CID 166255880) is 3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1.
What is the InChIKey of 3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide?
The InChIKey is PXTHNNGFRSKXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4S/c1-20(2)16(22)11-5-3-4-10(6-11)9-19-25(23,24)14-8-12(17)7-13(18)15(14)21/h3-8,19,21H,9H2,1-2H3.
What are the key properties of 3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide?
3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide has a molecular weight of 403.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 166255880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).