ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate

C28H25ClFN3O4S — CID 144533139

IUPACethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3nn(SF)c(C)c3NC(=O)OCc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C28H25ClFN3O4S/c1-3-36-25(34)16-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27-26(18(2)33(32-27)38-30)31-28(35)37-17-23-6-4-5-7-24(23)29/h4-15H,3,16-17H2,1-2H3,(H,31,35)
InChIKeyUDXOVUONWQPEGR-UHFFFAOYSA-N
MW554.04 g/mol
LogP7.41
Rot. Bonds9

About ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate

ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate (PubChem CID 144533139) has the molecular formula C28H25ClFN3O4S and a molecular weight of 554.04 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate
PubChem CID144533139
Molecular FormulaC28H25ClFN3O4S
Molecular Weight554.04 g/mol
Exact Mass553.12
IUPAC Nameethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3nn(SF)c(C)c3NC(=O)OCc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C28H25ClFN3O4S/c1-3-36-25(34)16-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27-26(18(2)33(32-27)38-30)31-28(35)37-17-23-6-4-5-7-24(23)29/h4-15H,3,16-17H2,1-2H3,(H,31,35)
InChIKeyUDXOVUONWQPEGR-UHFFFAOYSA-N
XLogP7.41
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate with MolForge

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Related Compounds

(2-chlorophenyl)methyl N-[4-methyl-2-(4-methylphenyl)thiophen-3-yl]carbamate
CID 144532836
methyl 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67368565
2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539394
ethyl 2-[4-(3-hydroxyphenyl)phenyl]acetate
CID 25139319
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
ethyl 2-(4-phenylphenyl)acetate;2-(2-phenylphenyl)acetic acid
CID 70442423
ethyl 2-phenylacetate
CID 7590
sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 144534000
ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate
CID 66963987
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(4-chloro-5-methyl-3-phenylpyrazol-1-yl)acetate
CID 59813948
ethyl 2-[4-(phenylmethoxycarbonylcarbamoyl)phenyl]acetate
CID 70059375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate (CID 144533139) is ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(-c3nn(SF)c(C)c3NC(=O)OCc3ccccc3Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate?
The InChIKey is UDXOVUONWQPEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O4S/c1-3-36-25(34)16-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27-26(18(2)33(32-27)38-30)31-28(35)37-17-23-6-4-5-7-24(23)29/h4-15H,3,16-17H2,1-2H3,(H,31,35).
What are the key properties of ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate?
ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate has a molecular weight of 554.04 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-1-fluorosulfanyl-5-methylpyrazol-3-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 144533139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).