[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate

C29H28N2O7S2 — CID 174187599

IUPAC[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
SMILESCc1cccc(C)c1S(=O)(=O)Oc1cccc(NC(=O)Nc2ccccc2OS(=O)(=O)c2c(C)cccc2C)c1
InChIInChI=1S/C29H28N2O7S2/c1-19-10-7-11-20(2)27(19)39(33,34)37-24-15-9-14-23(18-24)30-29(32)31-25-16-5-6-17-26(25)38-40(35,36)28-21(3)12-8-13-22(28)4/h5-18H,1-4H3,(H2,30,31,32)
InChIKeyGVLJXGABIWHCMF-UHFFFAOYSA-N
MW580.68 g/mol
LogP6.10
Rot. Bonds8

About [3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate

[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate (PubChem CID 174187599) has the molecular formula C29H28N2O7S2 and a molecular weight of 580.68 g/mol. Its IUPAC name is [3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
PubChem CID174187599
Molecular FormulaC29H28N2O7S2
Molecular Weight580.68 g/mol
Exact Mass580.13
IUPAC Name[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
SMILESCc1cccc(C)c1S(=O)(=O)Oc1cccc(NC(=O)Nc2ccccc2OS(=O)(=O)c2c(C)cccc2C)c1
InChIInChI=1S/C29H28N2O7S2/c1-19-10-7-11-20(2)27(19)39(33,34)37-24-15-9-14-23(18-24)30-29(32)31-25-16-5-6-17-26(25)38-40(35,36)28-21(3)12-8-13-22(28)4/h5-18H,1-4H3,(H2,30,31,32)
InChIKeyGVLJXGABIWHCMF-UHFFFAOYSA-N
XLogP6.10
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.10
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

[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 142536673
[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536668
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate
CID 155661435
[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661475
[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate?
The IUPAC name of [3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate (CID 174187599) is [3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate.
What is the SMILES notation for [3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate?
The canonical SMILES for [3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate is Cc1cccc(C)c1S(=O)(=O)Oc1cccc(NC(=O)Nc2ccccc2OS(=O)(=O)c2c(C)cccc2C)c1.
What is the InChIKey of [3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate?
The InChIKey is GVLJXGABIWHCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S2/c1-19-10-7-11-20(2)27(19)39(33,34)37-24-15-9-14-23(18-24)30-29(32)31-25-16-5-6-17-26(25)38-40(35,36)28-21(3)12-8-13-22(28)4/h5-18H,1-4H3,(H2,30,31,32).
What are the key properties of [3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate?
[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate has a molecular weight of 580.68 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate is sourced from PubChem (CID 174187599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).