methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate

C18H16ClN3O5S — CID 166330541

IUPACmethyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)nn1C
InChIInChI=1S/C18H16ClN3O5S/c1-22-16(18(23)26-2)11-17(20-22)21-28(24,25)15-9-7-14(8-10-15)27-13-5-3-12(19)4-6-13/h3-11H,1-2H3,(H,20,21)
InChIKeyQPTCQXGOBLLZLJ-UHFFFAOYSA-N
MW421.86 g/mol
LogP3.45
Rot. Bonds6

About methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate

methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate (PubChem CID 166330541) has the molecular formula C18H16ClN3O5S and a molecular weight of 421.86 g/mol. Its IUPAC name is methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate
PubChem CID166330541
Molecular FormulaC18H16ClN3O5S
Molecular Weight421.86 g/mol
Exact Mass421.05
IUPAC Namemethyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)nn1C
InChIInChI=1S/C18H16ClN3O5S/c1-22-16(18(23)26-2)11-17(20-22)21-28(24,25)15-9-7-14(8-10-15)27-13-5-3-12(19)4-6-13/h3-11H,1-2H3,(H,20,21)
InChIKeyQPTCQXGOBLLZLJ-UHFFFAOYSA-N
XLogP3.45
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-methyl-3-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylamino]pyrazole-5-carboxylate
CID 166330537
4-chloro-N-[4-(4-chlorophenoxy)phenyl]benzenesulfonamide
CID 5010043
methyl 4-[(4-chlorophenyl)sulfonylamino]-1-ethyl-3-methylpyrazole-5-carboxylate
CID 42555751
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
4-chloro-N-[6-(4-methoxyanilino)pyridazin-3-yl]benzenesulfonamide
CID 113048349
4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide
CID 68517785
4-chloro-N-(2-chloro-4-methoxyphenyl)benzenesulfonamide
CID 4994976
methyl 5-chloro-4-[(4-chlorophenyl)sulfonylamino]-2-methoxybenzoate
CID 19170724
5-chloro-N-[4-(4-chlorophenoxy)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 3854841
(4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate
CID 117218391
4-(4-chlorophenoxy)benzenesulfonyl chloride;ethane
CID 143162061
N-(6-chloro-2-pyridinyl)-4-methoxybenzenesulfonamide
CID 113456951

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate (CID 166330541) is methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate is COC(=O)c1cc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)nn1C.
What is the InChIKey of methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate?
The InChIKey is QPTCQXGOBLLZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S/c1-22-16(18(23)26-2)11-17(20-22)21-28(24,25)15-9-7-14(8-10-15)27-13-5-3-12(19)4-6-13/h3-11H,1-2H3,(H,20,21).
What are the key properties of methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate?
methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate has a molecular weight of 421.86 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 166330541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).