[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate

C16H18N2O7S2 — CID 142536657

IUPAC[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H18N2O7S2/c1-3-27(22,23)25-15-10-6-13(7-11-15)18-16(19)17-12-4-8-14(9-5-12)24-26(2,20)21/h4-11H,3H2,1-2H3,(H2,17,18,19)
InChIKeyFQLKQZVTYVHKCS-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.40
Rot. Bonds7

About [4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate

[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate (PubChem CID 142536657) has the molecular formula C16H18N2O7S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is [4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
PubChem CID142536657
Molecular FormulaC16H18N2O7S2
Molecular Weight414.46 g/mol
Exact Mass414.06
IUPAC Name[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H18N2O7S2/c1-3-27(22,23)25-15-10-6-13(7-11-15)18-16(19)17-12-4-8-14(9-5-12)24-26(2,20)21/h4-11H,3H2,1-2H3,(H2,17,18,19)
InChIKeyFQLKQZVTYVHKCS-UHFFFAOYSA-N
XLogP2.40
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703
[4-[[4-[2-[2,2-bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]-1-[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenoxy]ethoxy]phenyl]carbamoylamino]phenyl] methanesulfonate
CID 155659645
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
[4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate
CID 127045881
[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
CID 155661523
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778
[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 175961695
1,3-bis(4-methoxyphenyl)urea
CID 139045428
[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
CID 153074122
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
1-(4-ethoxyphenyl)-3-(4-sulfamoylphenyl)urea
CID 27870041

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate?
The IUPAC name of [4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate (CID 142536657) is [4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate?
The canonical SMILES for [4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate?
The InChIKey is FQLKQZVTYVHKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7S2/c1-3-27(22,23)25-15-10-6-13(7-11-15)18-16(19)17-12-4-8-14(9-5-12)24-26(2,20)21/h4-11H,3H2,1-2H3,(H2,17,18,19).
What are the key properties of [4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate?
[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate has a molecular weight of 414.46 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate is sourced from PubChem (CID 142536657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).