2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide

C20H19Cl2N5O4S — CID 155967702

IUPAC2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide
SMILESCCCc1cc(=O)[nH]c(NNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C20H19Cl2N5O4S/c1-2-3-15-11-18(28)24-20(23-15)26-25-19(29)12-4-9-16(22)17(10-12)32(30,31)27-14-7-5-13(21)6-8-14/h4-11,27H,2-3H2,1H3,(H,25,29)(H2,23,24,26,28)
InChIKeyFZRYXBUGPBAJNG-UHFFFAOYSA-N
MW496.38 g/mol
LogP3.59
Rot. Bonds8

About 2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide

2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide (PubChem CID 155967702) has the molecular formula C20H19Cl2N5O4S and a molecular weight of 496.38 g/mol. Its IUPAC name is 2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide
PubChem CID155967702
Molecular FormulaC20H19Cl2N5O4S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC Name2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide
SMILESCCCc1cc(=O)[nH]c(NNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C20H19Cl2N5O4S/c1-2-3-15-11-18(28)24-20(23-15)26-25-19(29)12-4-9-16(22)17(10-12)32(30,31)27-14-7-5-13(21)6-8-14/h4-11,27H,2-3H2,1H3,(H,25,29)(H2,23,24,26,28)
InChIKeyFZRYXBUGPBAJNG-UHFFFAOYSA-N
XLogP3.59
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(anilinocarbamoyl)-2-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 78838843
2-chloro-N,N-diethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide
CID 135534211
6-chloro-N'-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-1H-indazole-7-carbohydrazide
CID 166323746
2-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 135611342
4-chloro-3-[(4-chlorophenyl)sulfamoyl]-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 2380796
4-chloro-N-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 126388299
4-chloro-3-[(4-chlorophenyl)sulfamoyl]-N-(2,6-dichloro-3-methylphenyl)benzamide
CID 2342892
5-(benzamidocarbamoyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide
CID 27555838
propyl 4-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 2842703
4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763
5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 2330006
4-chloro-N-pentyl-3-(phenylsulfamoyl)benzamide
CID 126415696

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide (CID 155967702) is 2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide is CCCc1cc(=O)[nH]c(NNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)n1.
What is the InChIKey of 2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is FZRYXBUGPBAJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O4S/c1-2-3-15-11-18(28)24-20(23-15)26-25-19(29)12-4-9-16(22)17(10-12)32(30,31)27-14-7-5-13(21)6-8-14/h4-11,27H,2-3H2,1H3,(H,25,29)(H2,23,24,26,28).
What are the key properties of 2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide?
2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 496.38 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chlorophenyl)-5-[[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 155967702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).