(4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate

C18H21NO4S — CID 46406425

IUPAC(4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)cc1C(N)=O
InChIInChI=1S/C18H21NO4S/c1-12-5-10-15(11-16(12)17(19)20)24(21,22)23-14-8-6-13(7-9-14)18(2,3)4/h5-11H,1-4H3,(H2,19,20)
InChIKeyJIWDUSKUNSZPAQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.16
Rot. Bonds4

About (4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate

(4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate (PubChem CID 46406425) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate
PubChem CID46406425
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)cc1C(N)=O
InChIInChI=1S/C18H21NO4S/c1-12-5-10-15(11-16(12)17(19)20)24(21,22)23-14-8-6-13(7-9-14)18(2,3)4/h5-11H,1-4H3,(H2,19,20)
InChIKeyJIWDUSKUNSZPAQ-UHFFFAOYSA-N
XLogP3.16
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
(4-tert-butylphenyl) 2-oxochromene-6-sulfonate
CID 55559003
methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
CID 31700792
[4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate
CID 87653010
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
lithium;(4-tert-butylphenyl) hydrogen sulfate;hydride
CID 173469296
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395
5-[(1-hydroxy-2-methylpropan-2-yl)-methylsulfamoyl]-2-methylbenzamide
CID 115902665
diphenyl 4-methylbenzene-1,3-disulfonate
CID 163451445
2-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 142718216
5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide
CID 65214372
(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 15585517

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate?
The IUPAC name of (4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate (CID 46406425) is (4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate.
What is the SMILES notation for (4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate?
The canonical SMILES for (4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)cc1C(N)=O.
What is the InChIKey of (4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate?
The InChIKey is JIWDUSKUNSZPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-5-10-15(11-16(12)17(19)20)24(21,22)23-14-8-6-13(7-9-14)18(2,3)4/h5-11H,1-4H3,(H2,19,20).
What are the key properties of (4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate?
(4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate has a molecular weight of 347.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate is sourced from PubChem (CID 46406425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).