methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate

C21H21ClN4O5S — CID 170354476

IUPACmethyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1cc(COC2CNC2)ccc1NS(=O)(=O)c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H21ClN4O5S/c1-30-21(27)19-8-14(13-31-17-9-23-10-17)2-7-20(19)25-32(28,29)18-11-24-26(12-18)16-5-3-15(22)4-6-16/h2-8,11-12,17,23,25H,9-10,13H2,1H3
InChIKeyXHQIKCPWESBNRK-UHFFFAOYSA-N
MW476.94 g/mol
LogP2.60
Rot. Bonds8

About methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate

methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate (PubChem CID 170354476) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate
PubChem CID170354476
Molecular FormulaC21H21ClN4O5S
Molecular Weight476.94 g/mol
Exact Mass476.09
IUPAC Namemethyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1cc(COC2CNC2)ccc1NS(=O)(=O)c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H21ClN4O5S/c1-30-21(27)19-8-14(13-31-17-9-23-10-17)2-7-20(19)25-32(28,29)18-11-24-26(12-18)16-5-3-15(22)4-6-16/h2-8,11-12,17,23,25H,9-10,13H2,1H3
InChIKeyXHQIKCPWESBNRK-UHFFFAOYSA-N
XLogP2.60
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]-5-nitrobenzoate
CID 170354273
methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate
CID 170354311
methyl 2-[5-bromo-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]phenyl]acetate
CID 170354306
5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide
CID 170354457
2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-5-[[3-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-3-(methylsulfonylcarbamoyl)phenoxy]azetidin-1-yl]methyl]benzoic acid
CID 170354387
methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 43431261
4-[[1-(4-cyclohexylphenyl)pyrazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726532
4-methoxy-2-[(1-phenylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 166198354
methyl 5-chloro-2-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 122187079
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
N-(3-hydroxy-2,4-dimethylphenyl)-1-phenylpyrazole-4-sulfonamide
CID 51093676
methyl 2-(azetidin-3-yloxymethyl)benzoate
CID 53410594

Frequently Asked Questions

What is the IUPAC name of methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate?
The IUPAC name of methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate (CID 170354476) is methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate?
The canonical SMILES for methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate is COC(=O)c1cc(COC2CNC2)ccc1NS(=O)(=O)c1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate?
The InChIKey is XHQIKCPWESBNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c1-30-21(27)19-8-14(13-31-17-9-23-10-17)2-7-20(19)25-32(28,29)18-11-24-26(12-18)16-5-3-15(22)4-6-16/h2-8,11-12,17,23,25H,9-10,13H2,1H3.
What are the key properties of methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate?
methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate has a molecular weight of 476.94 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(azetidin-3-yloxymethyl)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]sulfonylamino]benzoate is sourced from PubChem (CID 170354476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).