benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

C22H20N2O5S — CID 22564869

IUPACbenzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C22H20N2O5S/c1-16-10-12-20(13-11-16)30(27,28)24-22(26)23-19-9-5-8-18(14-19)21(25)29-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H2,23,24,26)
InChIKeyJIEKJWOICZBDNP-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.86
Rot. Bonds6

About benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (PubChem CID 22564869) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.

Molecular Properties

Compound Namebenzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
PubChem CID22564869
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Namebenzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C22H20N2O5S/c1-16-10-12-20(13-11-16)30(27,28)24-22(26)23-19-9-5-8-18(14-19)21(25)29-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H2,23,24,26)
InChIKeyJIEKJWOICZBDNP-UHFFFAOYSA-N
XLogP3.86
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564866
4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 87975674
1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 23070388
2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 90797650
benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate
CID 139878379
3-[(4-carboxyphenyl)sulfonylcarbamoylamino]benzoic acid
CID 67689282
3-(benzenesulfonylcarbamoylamino)-N-methylbenzamide
CID 22564876
3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
CID 90959101
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943
[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid
CID 90890500
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The IUPAC name of benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (CID 22564869) is benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.
What is the SMILES notation for benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The canonical SMILES for benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The InChIKey is JIEKJWOICZBDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-16-10-12-20(13-11-16)30(27,28)24-22(26)23-19-9-5-8-18(14-19)21(25)29-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H2,23,24,26).
What are the key properties of benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate has a molecular weight of 424.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is sourced from PubChem (CID 22564869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).