2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea

C21H24ClN7O10S2 — CID 70140389

IUPAC2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)n1.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl
InChIInChI=1S/C12H9ClN2O3.C9H15N5O7S2/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h1-7H,14H2;5H,1-4H3,(H2,10,11,12,13,15)
InChIKeyVCWIKANHTPHDCC-UHFFFAOYSA-N
MW634.05 g/mol
LogP2.37
Rot. Bonds9

About 2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea

2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea (PubChem CID 70140389) has the molecular formula C21H24ClN7O10S2 and a molecular weight of 634.05 g/mol. Its IUPAC name is 2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea.

Molecular Properties

Compound Name2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
PubChem CID70140389
Molecular FormulaC21H24ClN7O10S2
Molecular Weight634.05 g/mol
Exact Mass633.07
IUPAC Name2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)n1.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl
InChIInChI=1S/C12H9ClN2O3.C9H15N5O7S2/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h1-7H,14H2;5H,1-4H3,(H2,10,11,12,13,15)
InChIKeyVCWIKANHTPHDCC-UHFFFAOYSA-N
XLogP2.37
TPSA235.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.05
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid
CID 173261361
2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 70135628
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea
CID 174284655
phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155521795
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid
CID 88686342
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 70138190
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium
CID 173261505
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate
CID 160951420
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 19418318

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea?
The IUPAC name of 2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea (CID 70140389) is 2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea.
What is the SMILES notation for 2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea?
The canonical SMILES for 2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)n1.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.
What is the InChIKey of 2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea?
The InChIKey is VCWIKANHTPHDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3.C9H15N5O7S2/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h1-7H,14H2;5H,1-4H3,(H2,10,11,12,13,15).
What are the key properties of 2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea?
2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea has a molecular weight of 634.05 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea is sourced from PubChem (CID 70140389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).