(3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate

C16H18N2O6S2 — CID 87974873

IUPAC(3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate
SMILESCCS(=O)(=O)NC(=O)Nc1ccccc1S(=O)(=O)Oc1cccc(C)c1
InChIInChI=1S/C16H18N2O6S2/c1-3-25(20,21)18-16(19)17-14-9-4-5-10-15(14)26(22,23)24-13-8-6-7-12(2)11-13/h4-11H,3H2,1-2H3,(H2,17,18,19)
InChIKeyZIMHWGJWHUAMSY-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.23
Rot. Bonds6

About (3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate

(3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate (PubChem CID 87974873) has the molecular formula C16H18N2O6S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate.

Molecular Properties

Compound Name(3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate
PubChem CID87974873
Molecular FormulaC16H18N2O6S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC Name(3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate
SMILESCCS(=O)(=O)NC(=O)Nc1ccccc1S(=O)(=O)Oc1cccc(C)c1
InChIInChI=1S/C16H18N2O6S2/c1-3-25(20,21)18-16(19)17-14-9-4-5-10-15(14)26(22,23)24-13-8-6-7-12(2)11-13/h4-11H,3H2,1-2H3,(H2,17,18,19)
InChIKeyZIMHWGJWHUAMSY-UHFFFAOYSA-N
XLogP2.23
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661475
N-[2-(dimethylsulfamoyl)phenyl]-4-(3-methylphenoxy)butanamide
CID 55983828
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
N-ethylsulfonyl-3-methylbenzamide
CID 18331692
2-(3-methylphenoxy)-N-[2-[2-(3-methylphenoxy)propanoylamino]phenyl]propanamide
CID 4211486
1-methyl-3-(2-propylsulfonylphenyl)urea
CID 117061578
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536668
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
CID 174187599
2-bromo-N-(2-ethylsulfonylphenyl)butanamide
CID 62856138
2-(2-bromo-4-methylphenoxy)-N-(2-ethylsulfonylphenyl)propanamide
CID 55778334

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate?
The IUPAC name of (3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate (CID 87974873) is (3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate.
What is the SMILES notation for (3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate?
The canonical SMILES for (3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate is CCS(=O)(=O)NC(=O)Nc1ccccc1S(=O)(=O)Oc1cccc(C)c1.
What is the InChIKey of (3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate?
The InChIKey is ZIMHWGJWHUAMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S2/c1-3-25(20,21)18-16(19)17-14-9-4-5-10-15(14)26(22,23)24-13-8-6-7-12(2)11-13/h4-11H,3H2,1-2H3,(H2,17,18,19).
What are the key properties of (3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate?
(3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate has a molecular weight of 398.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-(ethylsulfonylcarbamoylamino)benzenesulfonate is sourced from PubChem (CID 87974873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).