methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate

C17H13ClN4O6S — CID 170354273

IUPACmethyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClN4O6S/c1-28-17(23)15-8-13(22(24)25)6-7-16(15)20-29(26,27)14-9-19-21(10-14)12-4-2-11(18)3-5-12/h2-10,20H,1H3
InChIKeyKAMHCGRYTPTGLP-UHFFFAOYSA-N
MW436.83 g/mol
LogP3.02
Rot. Bonds6

About methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate

methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate (PubChem CID 170354273) has the molecular formula C17H13ClN4O6S and a molecular weight of 436.83 g/mol. Its IUPAC name is methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate
PubChem CID170354273
Molecular FormulaC17H13ClN4O6S
Molecular Weight436.83 g/mol
Exact Mass436.02
IUPAC Namemethyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClN4O6S/c1-28-17(23)15-8-13(22(24)25)6-7-16(15)20-29(26,27)14-9-19-21(10-14)12-4-2-11(18)3-5-12/h2-10,20H,1H3
InChIKeyKAMHCGRYTPTGLP-UHFFFAOYSA-N
XLogP3.02
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate
CID 170354476
methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate
CID 170354306
2-[(4-chlorophenyl)sulfonylamino]-N-(2-methoxy-4-nitrophenyl)benzamide
CID 18575745
4-chloro-N-(2-chloro-4-nitrophenyl)benzenesulfonamide
CID 2796797
1-ethyl-N-(2-methoxy-4-nitrophenyl)pyrazole-4-sulfonamide
CID 22774330
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate
CID 78877860
N-(2-amino-5-nitrophenyl)-4-chlorobenzenesulfonamide
CID 4313081
4-methoxy-2-[(1-phenylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 166198354
4-chloro-1-(4-nitrophenyl)pyrazole
CID 23036556
methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 43431261
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate?
The IUPAC name of methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate (CID 170354273) is methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate?
The InChIKey is KAMHCGRYTPTGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O6S/c1-28-17(23)15-8-13(22(24)25)6-7-16(15)20-29(26,27)14-9-19-21(10-14)12-4-2-11(18)3-5-12/h2-10,20H,1H3.
What are the key properties of methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate?
methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate has a molecular weight of 436.83 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate is sourced from PubChem (CID 170354273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).