[4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate

C33H36N2O7S2 — CID 142536499

IUPAC[4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OS(=O)(=O)c3ccccc3)c(C(C)(C)C)c2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C33H36N2O7S2/c1-32(2,3)27-21-23(17-19-29(27)41-43(37,38)25-13-9-7-10-14-25)34-31(36)35-24-18-20-30(28(22-24)33(4,5)6)42-44(39,40)26-15-11-8-12-16-26/h7-22H,1-6H3,(H2,34,35,36)
InChIKeyHNELCCALSVMNOU-UHFFFAOYSA-N
MW636.79 g/mol
LogP7.46
Rot. Bonds8

About [4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate

[4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate (PubChem CID 142536499) has the molecular formula C33H36N2O7S2 and a molecular weight of 636.79 g/mol. Its IUPAC name is [4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate
PubChem CID142536499
Molecular FormulaC33H36N2O7S2
Molecular Weight636.79 g/mol
Exact Mass636.20
IUPAC Name[4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OS(=O)(=O)c3ccccc3)c(C(C)(C)C)c2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C33H36N2O7S2/c1-32(2,3)27-21-23(17-19-29(27)41-43(37,38)25-13-9-7-10-14-25)34-31(36)35-24-18-20-30(28(22-24)33(4,5)6)42-44(39,40)26-15-11-8-12-16-26/h7-22H,1-6H3,(H2,34,35,36)
InChIKeyHNELCCALSVMNOU-UHFFFAOYSA-N
XLogP7.46
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 57.46
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-tert-butylphenyl) benzenesulfonate
CID 87462365
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate
CID 168860625
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
CID 168860699
[4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate
CID 134107386
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 168860638

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate?
The IUPAC name of [4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate (CID 142536499) is [4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate.
What is the SMILES notation for [4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate?
The canonical SMILES for [4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate is CC(C)(C)c1cc(NC(=O)Nc2ccc(OS(=O)(=O)c3ccccc3)c(C(C)(C)C)c2)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate?
The InChIKey is HNELCCALSVMNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O7S2/c1-32(2,3)27-21-23(17-19-29(27)41-43(37,38)25-13-9-7-10-14-25)34-31(36)35-24-18-20-30(28(22-24)33(4,5)6)42-44(39,40)26-15-11-8-12-16-26/h7-22H,1-6H3,(H2,34,35,36).
What are the key properties of [4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate?
[4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate has a molecular weight of 636.79 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate is sourced from PubChem (CID 142536499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).