[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

C23H20ClNO5S — CID 42985997

IUPAC[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCc1ccc(C(=O)C(OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20ClNO5S/c1-14-3-7-16(8-4-14)21(26)22(17-9-5-15(2)6-10-17)30-23(27)19-13-18(31(25,28)29)11-12-20(19)24/h3-13,22H,1-2H3,(H2,25,28,29)
InChIKeyRMOLPDGBOLTIJM-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.39
Rot. Bonds6

About [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 42985997) has the molecular formula C23H20ClNO5S and a molecular weight of 457.94 g/mol. Its IUPAC name is [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
PubChem CID42985997
Molecular FormulaC23H20ClNO5S
Molecular Weight457.94 g/mol
Exact Mass457.08
IUPAC Name[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCc1ccc(C(=O)C(OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20ClNO5S/c1-14-3-7-16(8-4-14)21(26)22(17-9-5-15(2)6-10-17)30-23(27)19-13-18(31(25,28)29)11-12-20(19)24/h3-13,22H,1-2H3,(H2,25,28,29)
InChIKeyRMOLPDGBOLTIJM-UHFFFAOYSA-N
XLogP4.39
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518348
(2-oxo-1,2-diphenylethyl) 2-chloro-5-sulfamoylbenzoate
CID 42985828
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993927
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467961
(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
CID 22108582
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975012
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648365
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(1R)-2-amino-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 51530614
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663147
1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
CID 103491260
(2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate
CID 7994009

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (CID 42985997) is [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is Cc1ccc(C(=O)C(OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)c2ccc(C)cc2)cc1.
What is the InChIKey of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is RMOLPDGBOLTIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO5S/c1-14-3-7-16(8-4-14)21(26)22(17-9-5-15(2)6-10-17)30-23(27)19-13-18(31(25,28)29)11-12-20(19)24/h3-13,22H,1-2H3,(H2,25,28,29).
What are the key properties of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 457.94 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 42985997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).