methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate

C21H24ClFN2O3S — CID 167147991

IUPACmethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(SNC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1
InChIInChI=1S/C21H24ClFN2O3S/c1-11(2)15-9-14(22)10-16(12(3)4)19(15)24-21(27)25-29-18-8-13(20(26)28-5)6-7-17(18)23/h6-12H,1-5H3,(H2,24,25,27)
InChIKeyFOBJBWCLYBZJMN-UHFFFAOYSA-N
MW438.95 g/mol
LogP6.34
Rot. Bonds6

About methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate

methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate (PubChem CID 167147991) has the molecular formula C21H24ClFN2O3S and a molecular weight of 438.95 g/mol. Its IUPAC name is methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate
PubChem CID167147991
Molecular FormulaC21H24ClFN2O3S
Molecular Weight438.95 g/mol
Exact Mass438.12
IUPAC Namemethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(SNC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1
InChIInChI=1S/C21H24ClFN2O3S/c1-11(2)15-9-14(22)10-16(12(3)4)19(15)24-21(27)25-29-18-8-13(20(26)28-5)6-7-17(18)23/h6-12H,1-5H3,(H2,24,25,27)
InChIKeyFOBJBWCLYBZJMN-UHFFFAOYSA-N
XLogP6.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.95
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4-fluorobenzoate
CID 132058712
Methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate
CID 153337560
1-(5-Acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 167147922
1-[4-Chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-methoxyacetyl)phenyl]sulfonylurea
CID 18461650
Methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate
CID 167147939

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate?
The IUPAC name of methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate (CID 167147991) is methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate is COC(=O)c1ccc(F)c(SNC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1.
What is the InChIKey of methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate?
The InChIKey is FOBJBWCLYBZJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3S/c1-11(2)15-9-14(22)10-16(12(3)4)19(15)24-21(27)25-29-18-8-13(20(26)28-5)6-7-17(18)23/h6-12H,1-5H3,(H2,24,25,27).
What are the key properties of methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate?
methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate has a molecular weight of 438.95 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate is sourced from PubChem (CID 167147991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).