methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate

C24H21ClF2N2O5S2 — CID 167444996

IUPACmethyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(Cl)cc2OC2CC(F)(F)C2)c1
InChIInChI=1S/C24H21ClF2N2O5S2/c1-33-23(30)14-4-5-16(13-2-3-13)22(8-14)36(31,32)29-19-9-17(21-6-7-28-35-21)18(25)10-20(19)34-15-11-24(26,27)12-15/h4-10,13,15,29H,2-3,11-12H2,1H3
InChIKeyCBWNTIIXZLPZHG-UHFFFAOYSA-N
MW555.02 g/mol
LogP6.10
Rot. Bonds8

About methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate

methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate (PubChem CID 167444996) has the molecular formula C24H21ClF2N2O5S2 and a molecular weight of 555.02 g/mol. Its IUPAC name is methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
PubChem CID167444996
Molecular FormulaC24H21ClF2N2O5S2
Molecular Weight555.02 g/mol
Exact Mass554.05
IUPAC Namemethyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(Cl)cc2OC2CC(F)(F)C2)c1
InChIInChI=1S/C24H21ClF2N2O5S2/c1-33-23(30)14-4-5-16(13-2-3-13)22(8-14)36(31,32)29-19-9-17(21-6-7-28-35-21)18(25)10-20(19)34-15-11-24(26,27)12-15/h4-10,13,15,29H,2-3,11-12H2,1H3
InChIKeyCBWNTIIXZLPZHG-UHFFFAOYSA-N
XLogP6.10
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.02
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The IUPAC name of methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate (CID 167444996) is methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate.
What is the SMILES notation for methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The canonical SMILES for methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccns3)c(Cl)cc2OC2CC(F)(F)C2)c1.
What is the InChIKey of methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The InChIKey is CBWNTIIXZLPZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O5S2/c1-33-23(30)14-4-5-16(13-2-3-13)22(8-14)36(31,32)29-19-9-17(21-6-7-28-35-21)18(25)10-20(19)34-15-11-24(26,27)12-15/h4-10,13,15,29H,2-3,11-12H2,1H3.
What are the key properties of methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate has a molecular weight of 555.02 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate is sourced from PubChem (CID 167444996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).