methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate

C17H17NO3S — CID 2211122

IUPACmethyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate
SMILESCCSc1ccccc1C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H17NO3S/c1-3-22-15-7-5-4-6-14(15)16(19)18-13-10-8-12(9-11-13)17(20)21-2/h4-11H,3H2,1-2H3,(H,18,19)
InChIKeyHCMSRTFHSQKCCL-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.84
Rot. Bonds5

About methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate

methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate (PubChem CID 2211122) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate
PubChem CID2211122
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Namemethyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate
SMILESCCSc1ccccc1C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H17NO3S/c1-3-22-15-7-5-4-6-14(15)16(19)18-13-10-8-12(9-11-13)17(20)21-2/h4-11H,3H2,1-2H3,(H,18,19)
InChIKeyHCMSRTFHSQKCCL-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate (CID 2211122) is methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate is CCSc1ccccc1C(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate?
The InChIKey is HCMSRTFHSQKCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-3-22-15-7-5-4-6-14(15)16(19)18-13-10-8-12(9-11-13)17(20)21-2/h4-11H,3H2,1-2H3,(H,18,19).
What are the key properties of methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate?
methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate has a molecular weight of 315.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-ethylsulfanylbenzoyl)amino]benzoate is sourced from PubChem (CID 2211122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).