2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide

C21H20Cl3N5O6S — CID 167975018

IUPAC2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide
SMILESCCc1cc(=O)[nH]c(NNC(=O)c2cc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c(Cl)cc2Cl)n1
InChIInChI=1S/C21H20Cl3N5O6S/c1-4-10-5-19(30)26-21(25-10)28-27-20(31)11-6-18(14(24)7-12(11)22)36(32,33)29-15-8-13(23)16(34-2)9-17(15)35-3/h5-9,29H,4H2,1-3H3,(H,27,31)(H2,25,26,28,30)
InChIKeyXUEMOEKYPOTXBK-UHFFFAOYSA-N
MW576.85 g/mol
LogP3.87
Rot. Bonds9

About 2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide

2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide (PubChem CID 167975018) has the molecular formula C21H20Cl3N5O6S and a molecular weight of 576.85 g/mol. Its IUPAC name is 2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide
PubChem CID167975018
Molecular FormulaC21H20Cl3N5O6S
Molecular Weight576.85 g/mol
Exact Mass575.02
IUPAC Name2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide
SMILESCCc1cc(=O)[nH]c(NNC(=O)c2cc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c(Cl)cc2Cl)n1
InChIInChI=1S/C21H20Cl3N5O6S/c1-4-10-5-19(30)26-21(25-10)28-27-20(31)11-6-18(14(24)7-12(11)22)36(32,33)29-15-8-13(23)16(34-2)9-17(15)35-3/h5-9,29H,4H2,1-3H3,(H,27,31)(H2,25,26,28,30)
InChIKeyXUEMOEKYPOTXBK-UHFFFAOYSA-N
XLogP3.87
TPSA151.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.85
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-N-(2,4,5-trichlorophenyl)benzamide
CID 5178353
2,4-dichloro-5-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate
CID 2368816
2,4-dichloro-5-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-N-[3,5-dichloro-4-[[2,4-dichloro-5-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoyl]amino]phenyl]benzamide
CID 3469523
N-(4-amino-3,5-dichlorophenyl)-2,4-dichloro-5-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzamide
CID 2345083
2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide
CID 155967702
2-(4-chloro-2,5-dimethoxyanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136778545
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2,4-dichloro-5-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate
CID 25041466
2,4-dichloro-5-[(2-methoxy-5-methylphenyl)sulfamoyl]benzoic acid
CID 2471817
N-(5-chloro-2,4-dimethoxyphenyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 7602669
4-chloro-3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 55867170
3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 55948650
2-(2,5-dimethoxyanilino)-4-ethyl-1H-pyrimidin-6-one
CID 135763942

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide (CID 167975018) is 2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide is CCc1cc(=O)[nH]c(NNC(=O)c2cc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c(Cl)cc2Cl)n1.
What is the InChIKey of 2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is XUEMOEKYPOTXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N5O6S/c1-4-10-5-19(30)26-21(25-10)28-27-20(31)11-6-18(14(24)7-12(11)22)36(32,33)29-15-8-13(23)16(34-2)9-17(15)35-3/h5-9,29H,4H2,1-3H3,(H,27,31)(H2,25,26,28,30).
What are the key properties of 2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide?
2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 576.85 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-[[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 167975018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).