(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

C21H17ClN2O5S — CID 22564866

IUPAC(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)Oc3ccccc3Cl)c2)cc1
InChIInChI=1S/C21H17ClN2O5S/c1-14-9-11-17(12-10-14)30(27,28)24-21(26)23-16-6-4-5-15(13-16)20(25)29-19-8-3-2-7-18(19)22/h2-13H,1H3,(H2,23,24,26)
InChIKeyQXJTZCVONAKTIN-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.38
Rot. Bonds5

About (2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (PubChem CID 22564866) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is (2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.

Molecular Properties

Compound Name(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
PubChem CID22564866
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC Name(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)Oc3ccccc3Cl)c2)cc1
InChIInChI=1S/C21H17ClN2O5S/c1-14-9-11-17(12-10-14)30(27,28)24-21(26)23-16-6-4-5-15(13-16)20(25)29-19-8-3-2-7-18(19)22/h2-13H,1H3,(H2,23,24,26)
InChIKeyQXJTZCVONAKTIN-UHFFFAOYSA-N
XLogP4.38
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564869
1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330
4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 87975674
(2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate
CID 26698526
3-[(4-carboxyphenyl)sulfonylcarbamoylamino]benzoic acid
CID 67689282
[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid
CID 90890500
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
(2,3-dichlorophenyl) N-(4-methylphenyl)sulfonylcarbamate
CID 165353514
3-(benzenesulfonylcarbamoylamino)-N-methylbenzamide
CID 22564876
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 23070388

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The IUPAC name of (2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (CID 22564866) is (2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.
What is the SMILES notation for (2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The canonical SMILES for (2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)Oc3ccccc3Cl)c2)cc1.
What is the InChIKey of (2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The InChIKey is QXJTZCVONAKTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-14-9-11-17(12-10-14)30(27,28)24-21(26)23-16-6-4-5-15(13-16)20(25)29-19-8-3-2-7-18(19)22/h2-13H,1H3,(H2,23,24,26).
What are the key properties of (2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate has a molecular weight of 444.90 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is sourced from PubChem (CID 22564866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).