[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate

C21H20N2O7S2 — CID 175961695

IUPAC[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)Nc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H20N2O7S2/c1-15-7-13-18(14-8-15)32(27,28)30-20-6-4-3-5-19(20)23-21(24)22-16-9-11-17(12-10-16)29-31(2,25)26/h3-14H,1-2H3,(H2,22,23,24)
InChIKeyNVCQUYOUNAQVRN-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.75
Rot. Bonds7

About [2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate

[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate (PubChem CID 175961695) has the molecular formula C21H20N2O7S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is [2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
PubChem CID175961695
Molecular FormulaC21H20N2O7S2
Molecular Weight476.53 g/mol
Exact Mass476.07
IUPAC Name[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)Nc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H20N2O7S2/c1-15-7-13-18(14-8-15)32(27,28)30-20-6-4-3-5-19(20)23-21(24)22-16-9-11-17(12-10-16)29-31(2,25)26/h3-14H,1-2H3,(H2,22,23,24)
InChIKeyNVCQUYOUNAQVRN-UHFFFAOYSA-N
XLogP3.75
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.75
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-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 142536813
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536816
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536666
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate (CID 175961695) is [2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)Nc2ccc(OS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The InChIKey is NVCQUYOUNAQVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7S2/c1-15-7-13-18(14-8-15)32(27,28)30-20-6-4-3-5-19(20)23-21(24)22-16-9-11-17(12-10-16)29-31(2,25)26/h3-14H,1-2H3,(H2,22,23,24).
What are the key properties of [2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate?
[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate has a molecular weight of 476.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 175961695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).