[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate

C30H24N2O7S2 — CID 142536813

IUPAC[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)Nc2ccc(OS(=O)(=O)c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C30H24N2O7S2/c1-21-13-19-25(20-14-21)40(34,35)39-28-11-5-4-10-27(28)32-30(33)31-23-15-17-24(18-16-23)38-41(36,37)29-12-6-8-22-7-2-3-9-26(22)29/h2-20H,1H3,(H2,31,32,33)
InChIKeyFHEQEBREUVYYGR-UHFFFAOYSA-N
MW588.66 g/mol
LogP6.33
Rot. Bonds8

About [4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate

[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate (PubChem CID 142536813) has the molecular formula C30H24N2O7S2 and a molecular weight of 588.66 g/mol. Its IUPAC name is [4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate.

Molecular Properties

Compound Name[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
PubChem CID142536813
Molecular FormulaC30H24N2O7S2
Molecular Weight588.66 g/mol
Exact Mass588.10
IUPAC Name[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)Nc2ccc(OS(=O)(=O)c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C30H24N2O7S2/c1-21-13-19-25(20-14-21)40(34,35)39-28-11-5-4-10-27(28)32-30(33)31-23-15-17-24(18-16-23)38-41(36,37)29-12-6-8-22-7-2-3-9-26(22)29/h2-20H,1H3,(H2,31,32,33)
InChIKeyFHEQEBREUVYYGR-UHFFFAOYSA-N
XLogP6.33
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 56.33
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

[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 175961695
[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661494
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661475
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[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
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536666
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703
[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 174187595

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate?
The IUPAC name of [4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate (CID 142536813) is [4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate.
What is the SMILES notation for [4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate?
The canonical SMILES for [4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)Nc2ccc(OS(=O)(=O)c3cccc4ccccc34)cc2)cc1.
What is the InChIKey of [4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate?
The InChIKey is FHEQEBREUVYYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O7S2/c1-21-13-19-25(20-14-21)40(34,35)39-28-11-5-4-10-27(28)32-30(33)31-23-15-17-24(18-16-23)38-41(36,37)29-12-6-8-22-7-2-3-9-26(22)29/h2-20H,1H3,(H2,31,32,33).
What are the key properties of [4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate?
[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate has a molecular weight of 588.66 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate is sourced from PubChem (CID 142536813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).