6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide

C21H22ClN3O4S — CID 37012318

IUPAC6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2cc3cc(Cl)ccc3nc2C)c1
InChIInChI=1S/C21H22ClN3O4S/c1-4-25(5-2)30(28,29)16-7-9-20(26)19(12-16)24-21(27)17-11-14-10-15(22)6-8-18(14)23-13(17)3/h6-12,26H,4-5H2,1-3H3,(H,24,27)
InChIKeyALMVCEJCEXGVQV-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.19
Rot. Bonds6

About 6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide

6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide (PubChem CID 37012318) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide
PubChem CID37012318
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2cc3cc(Cl)ccc3nc2C)c1
InChIInChI=1S/C21H22ClN3O4S/c1-4-25(5-2)30(28,29)16-7-9-20(26)19(12-16)24-21(27)17-11-14-10-15(22)6-8-18(14)23-13(17)3/h6-12,26H,4-5H2,1-3H3,(H,24,27)
InChIKeyALMVCEJCEXGVQV-UHFFFAOYSA-N
XLogP4.19
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-methylpyridine-2-carboxamide
CID 32930504
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2,3-dimethylbenzamide
CID 35993068
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-propan-2-ylbenzamide
CID 35993040
5-chloro-N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 55343210
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 55531902
4-chloro-N-(5-chloro-2-hydroxyphenyl)-3-(diethylsulfamoyl)benzamide
CID 56581135
2-[(4-chlorophenyl)methylsulfanyl]-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]acetamide
CID 55464247
N-[5-chloro-2-(dimethylamino)phenyl]-5-(diethylsulfamoyl)-2-fluorobenzamide
CID 55336223
6-chloro-N-(2,4-dimethoxyphenyl)-2-methylquinoline-3-carboxamide
CID 17404602
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 24644751
N-(5-amino-2-methylphenyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 120569164
ethyl N-[(6-chloro-2-methylquinoline-3-carbonyl)amino]carbamate
CID 36943257

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide?
The IUPAC name of 6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide (CID 37012318) is 6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide?
The canonical SMILES for 6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide is CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2cc3cc(Cl)ccc3nc2C)c1.
What is the InChIKey of 6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide?
The InChIKey is ALMVCEJCEXGVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-4-25(5-2)30(28,29)16-7-9-20(26)19(12-16)24-21(27)17-11-14-10-15(22)6-8-18(14)23-13(17)3/h6-12,26H,4-5H2,1-3H3,(H,24,27).
What are the key properties of 6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide?
6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide has a molecular weight of 447.94 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylquinoline-3-carboxamide is sourced from PubChem (CID 37012318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).