[4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate

C18H19NO4S — CID 26641488

IUPAC[4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
SMILESC=CCNC(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H19NO4S/c1-4-11-19-18(20)15-7-9-16(10-8-15)23-24(21,22)17-12-13(2)5-6-14(17)3/h4-10,12H,1,11H2,2-3H3,(H,19,20)
InChIKeyDPRZGAVICVWBMN-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.99
Rot. Bonds6

About [4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate

[4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 26641488) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID26641488
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
SMILESC=CCNC(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H19NO4S/c1-4-11-19-18(20)15-7-9-16(10-8-15)23-24(21,22)17-12-13(2)5-6-14(17)3/h4-10,12H,1,11H2,2-3H3,(H,19,20)
InChIKeyDPRZGAVICVWBMN-UHFFFAOYSA-N
XLogP2.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 7924612
[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 3524001
[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 42906139
[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 35511674
[4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 60532432
[4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 32901189
[4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55784939
ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate
CID 31098019
3-[(4-ethoxyphenyl)sulfamoyl]-4-methyl-N-prop-2-enylbenzamide
CID 35154636
[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55863507
[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26534154
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 16547301

Frequently Asked Questions

What is the IUPAC name of [4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate (CID 26641488) is [4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate is C=CCNC(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of [4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is DPRZGAVICVWBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-4-11-19-18(20)15-7-9-16(10-8-15)23-24(21,22)17-12-13(2)5-6-14(17)3/h4-10,12H,1,11H2,2-3H3,(H,19,20).
What are the key properties of [4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
[4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 345.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 26641488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).