methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate

C16H15ClFNO4S — CID 100504990

IUPACmethyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate
SMILESCCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15ClFNO4S/c1-3-19(24(21,22)13-7-5-12(18)6-8-13)15-10-11(16(20)23-2)4-9-14(15)17/h4-10H,3H2,1-2H3
InChIKeyBMIUXCKHDMCBMB-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.48
Rot. Bonds5

About methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate

methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 100504990) has the molecular formula C16H15ClFNO4S and a molecular weight of 371.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID100504990
Molecular FormulaC16H15ClFNO4S
Molecular Weight371.82 g/mol
Exact Mass371.04
IUPAC Namemethyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate
SMILESCCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15ClFNO4S/c1-3-19(24(21,22)13-7-5-12(18)6-8-13)15-10-11(16(20)23-2)4-9-14(15)17/h4-10H,3H2,1-2H3
InChIKeyBMIUXCKHDMCBMB-UHFFFAOYSA-N
XLogP3.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate (CID 100504990) is methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate is CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is BMIUXCKHDMCBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO4S/c1-3-19(24(21,22)13-7-5-12(18)6-8-13)15-10-11(16(20)23-2)4-9-14(15)17/h4-10H,3H2,1-2H3.
What are the key properties of methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate?
methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 371.82 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[ethyl-(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 100504990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).