[2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate

C26H24N2O9S — CID 45270167

IUPAC[2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C26H24N2O9S/c1-15-7-5-6-8-22(15)28-38(33,34)21-11-9-20(10-12-21)27-26(32)19-13-23(35-16(2)29)25(37-18(4)31)24(14-19)36-17(3)30/h5-14,28H,1-4H3,(H,27,32)
InChIKeyHMJWHHZNWNCONG-UHFFFAOYSA-N
MW540.55 g/mol
LogP3.82
Rot. Bonds8

About [2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate

[2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 45270167) has the molecular formula C26H24N2O9S and a molecular weight of 540.55 g/mol. Its IUPAC name is [2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID45270167
Molecular FormulaC26H24N2O9S
Molecular Weight540.55 g/mol
Exact Mass540.12
IUPAC Name[2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C26H24N2O9S/c1-15-7-5-6-8-22(15)28-38(33,34)21-11-9-20(10-12-21)27-26(32)19-13-23(35-16(2)29)25(37-18(4)31)24(14-19)36-17(3)30/h5-14,28H,1-4H3,(H,27,32)
InChIKeyHMJWHHZNWNCONG-UHFFFAOYSA-N
XLogP3.82
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
CID 154791697
4-(benzenesulfonamido)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide
CID 17052595
N-(4-fluorophenyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 9416298
N-(2-methylphenyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 9342166
4-[(2-methylphenyl)sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643217
N-[4-(diethylamino)phenyl]-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 27229309
N,N-diethyl-4-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]benzamide
CID 34542806
4-chloro-3-[(2-methylphenyl)sulfamoyl]-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 126414116
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 46771083
1-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]urea
CID 1405682
N-[3-(benzenesulfonamido)-4-methylphenyl]-3-chloro-4,5-dimethoxybenzamide
CID 46465633
N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-4-methyl-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 126412405

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate (CID 45270167) is [2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is HMJWHHZNWNCONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O9S/c1-15-7-5-6-8-22(15)28-38(33,34)21-11-9-20(10-12-21)27-26(32)19-13-23(35-16(2)29)25(37-18(4)31)24(14-19)36-17(3)30/h5-14,28H,1-4H3,(H,27,32).
What are the key properties of [2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?
[2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 540.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 45270167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).