methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate

C25H26ClNO5S — CID 68863598

IUPACmethyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2CCc2ccc(Cl)cc2)c(C(=O)OC)c1OC
InChIInChI=1S/C25H26ClNO5S/c1-4-18-13-16-21(23(24(18)31-2)25(28)32-3)27-33(29,30)22-8-6-5-7-19(22)12-9-17-10-14-20(26)15-11-17/h5-8,10-11,13-16,27H,4,9,12H2,1-3H3
InChIKeyURTUUNYQKJSJMG-UHFFFAOYSA-N
MW488.01 g/mol
LogP5.28
Rot. Bonds9

About methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate

methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate (PubChem CID 68863598) has the molecular formula C25H26ClNO5S and a molecular weight of 488.01 g/mol. Its IUPAC name is methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
PubChem CID68863598
Molecular FormulaC25H26ClNO5S
Molecular Weight488.01 g/mol
Exact Mass487.12
IUPAC Namemethyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
SMILESCCc1ccc(NS(=O)(=O)c2ccccc2CCc2ccc(Cl)cc2)c(C(=O)OC)c1OC
InChIInChI=1S/C25H26ClNO5S/c1-4-18-13-16-21(23(24(18)31-2)25(28)32-3)27-33(29,30)22-8-6-5-7-19(22)12-9-17-10-14-20(26)15-11-17/h5-8,10-11,13-16,27H,4,9,12H2,1-3H3
InChIKeyURTUUNYQKJSJMG-UHFFFAOYSA-N
XLogP5.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.01
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate with MolForge

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Related Compounds

5,6-Disubstituted anthranilic acid sulfonamide, 9h
CID 23647768
5,6-Disubstituted anthranilic acid sulfonamide, 16a
CID 23647775
5,6-Disubstituted anthranilic acid sulfonamide, 19a
CID 23647778
5,6-Disubstituted anthranilic acid sulfonamide, 19g
CID 23647784
Methyl 5-chloro-2-methoxy-4-[(phenylsulfonyl)amino]benzoate
CID 604621
2-[3-[2-[(2,4-Dichlorophenyl)sulfonylamino]benzoyl]-4-methoxyphenyl]acetic acid
CID 59644763
3-Ethyl-6-[(2-fluorophenyl)sulfonylamino]-2-propoxybenzoic acid
CID 57562578
Methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
CID 68862880
Methyl 3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-propoxybenzoate
CID 68863018
3-Ethenyl-6-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzoic acid
CID 68863183
Methyl 2-ethoxy-3-ethyl-6-{[(2-fluorophenyl)sulfonyl]amino}benzoate
CID 68863398
Methyl 3-ethyl-6-[(2-fluorophenyl)sulfonylamino]-2-propoxybenzoate
CID 68863800

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate?
The IUPAC name of methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate (CID 68863598) is methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate.
What is the SMILES notation for methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate?
The canonical SMILES for methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate is CCc1ccc(NS(=O)(=O)c2ccccc2CCc2ccc(Cl)cc2)c(C(=O)OC)c1OC.
What is the InChIKey of methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate?
The InChIKey is URTUUNYQKJSJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5S/c1-4-18-13-16-21(23(24(18)31-2)25(28)32-3)27-33(29,30)22-8-6-5-7-19(22)12-9-17-10-14-20(26)15-11-17/h5-8,10-11,13-16,27H,4,9,12H2,1-3H3.
What are the key properties of methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate?
methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate has a molecular weight of 488.01 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[2-(4-chlorophenyl)ethyl]phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate is sourced from PubChem (CID 68863598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).