[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate

C29H28N2O7S2 — CID 154975469

IUPAC[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)Nc3ccccc3OS(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1C
InChIInChI=1S/C29H28N2O7S2/c1-19-9-15-25(17-21(19)3)39(33,34)37-24-13-11-23(12-14-24)30-29(32)31-27-7-5-6-8-28(27)38-40(35,36)26-16-10-20(2)22(4)18-26/h5-18H,1-4H3,(H2,30,31,32)
InChIKeyNHNFAXYSHVKOMJ-UHFFFAOYSA-N
MW580.68 g/mol
LogP6.10
Rot. Bonds8

About [4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate

[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate (PubChem CID 154975469) has the molecular formula C29H28N2O7S2 and a molecular weight of 580.68 g/mol. Its IUPAC name is [4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
PubChem CID154975469
Molecular FormulaC29H28N2O7S2
Molecular Weight580.68 g/mol
Exact Mass580.13
IUPAC Name[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)Nc3ccccc3OS(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1C
InChIInChI=1S/C29H28N2O7S2/c1-19-9-15-25(17-21(19)3)39(33,34)37-24-13-11-23(12-14-24)30-29(32)31-27-7-5-6-8-28(27)38-40(35,36)26-16-10-20(2)22(4)18-26/h5-18H,1-4H3,(H2,30,31,32)
InChIKeyNHNFAXYSHVKOMJ-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

(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 175961695
[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 142536813
[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
CID 174187599
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
CID 39845763
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 174187595
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate?
The IUPAC name of [4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate (CID 154975469) is [4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate?
The canonical SMILES for [4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)Nc3ccccc3OS(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1C.
What is the InChIKey of [4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate?
The InChIKey is NHNFAXYSHVKOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S2/c1-19-9-15-25(17-21(19)3)39(33,34)37-24-13-11-23(12-14-24)30-29(32)31-27-7-5-6-8-28(27)38-40(35,36)26-16-10-20(2)22(4)18-26/h5-18H,1-4H3,(H2,30,31,32).
What are the key properties of [4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate?
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-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 [4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate is sourced from PubChem (CID 154975469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).