methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate

C18H15BrClN3O4S — CID 170354306

IUPACmethyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate
SMILESCOC(=O)Cc1cc(Br)ccc1NS(=O)(=O)c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H15BrClN3O4S/c1-27-18(24)9-12-8-13(19)2-7-17(12)22-28(25,26)16-10-21-23(11-16)15-5-3-14(20)4-6-15/h2-8,10-11,22H,9H2,1H3
InChIKeyQGUPRVVFDGTPRL-UHFFFAOYSA-N
MW484.76 g/mol
LogP3.80
Rot. Bonds6

About methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate

methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate (PubChem CID 170354306) has the molecular formula C18H15BrClN3O4S and a molecular weight of 484.76 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate
PubChem CID170354306
Molecular FormulaC18H15BrClN3O4S
Molecular Weight484.76 g/mol
Exact Mass482.97
IUPAC Namemethyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate
SMILESCOC(=O)Cc1cc(Br)ccc1NS(=O)(=O)c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H15BrClN3O4S/c1-27-18(24)9-12-8-13(19)2-7-17(12)22-28(25,26)16-10-21-23(11-16)15-5-3-14(20)4-6-15/h2-8,10-11,22H,9H2,1H3
InChIKeyQGUPRVVFDGTPRL-UHFFFAOYSA-N
XLogP3.80
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.76
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate
CID 170354273
methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate
CID 170354476
4-methoxy-2-[(1-phenylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 166198354
2-[4-[(5-bromo-2-fluorophenyl)sulfamoyl]pyrazol-1-yl]acetic acid
CID 43555600
N-[3-(benzenesulfonamido)-4-methylphenyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide
CID 55839751
4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726532
N-(4-bromo-2-ethylphenyl)-1H-pyrazole-4-sulfonamide
CID 80975298
4-chloro-N-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 4149169
N-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-4-sulfonamide
CID 47177541
N-(4-bromo-2-ethylphenyl)-1-ethyl-2-methylimidazole-4-sulfonamide
CID 81288025
2-[4-[(4-chloro-2-fluorophenyl)sulfamoyl]pyrazol-1-yl]acetic acid
CID 43511161
N-(4-bromo-2-ethylphenyl)-3,4-difluorobenzenesulfonamide
CID 19683945

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate (CID 170354306) is methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate is COC(=O)Cc1cc(Br)ccc1NS(=O)(=O)c1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate?
The InChIKey is QGUPRVVFDGTPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3O4S/c1-27-18(24)9-12-8-13(19)2-7-17(12)22-28(25,26)16-10-21-23(11-16)15-5-3-14(20)4-6-15/h2-8,10-11,22H,9H2,1H3.
What are the key properties of methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate?
methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate has a molecular weight of 484.76 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate is sourced from PubChem (CID 170354306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).