[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate

C19H23NO4S — CID 3524001

IUPAC[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
SMILESCCC(C)NC(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C19H23NO4S/c1-5-15(4)20-19(21)16-8-10-17(11-9-16)24-25(22,23)18-12-13(2)6-7-14(18)3/h6-12,15H,5H2,1-4H3,(H,20,21)
InChIKeyCUPUHYYLVNNZBK-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.60
Rot. Bonds6

About [4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate

[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 3524001) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is [4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID3524001
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
SMILESCCC(C)NC(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C19H23NO4S/c1-5-15(4)20-19(21)16-8-10-17(11-9-16)24-25(22,23)18-12-13(2)6-7-14(18)3/h6-12,15H,5H2,1-4H3,(H,20,21)
InChIKeyCUPUHYYLVNNZBK-UHFFFAOYSA-N
XLogP3.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.60
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-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 26641488
ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate
CID 31098019
[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 42906139
N-butan-2-yl-4-methyl-3-sulfamoylbenzamide
CID 60681995
[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 7924612
N-[(2S)-butan-2-yl]-2,5-dimethylbenzamide
CID 925430
[4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 32901189
[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 35511674
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535122
[4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55342948
[4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 60532432
N-[(2S)-butan-2-yl]-4-propan-2-yloxybenzamide
CID 40772005

Frequently Asked Questions

What is the IUPAC name of [4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate (CID 3524001) is [4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate is CCC(C)NC(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of [4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is CUPUHYYLVNNZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-5-15(4)20-19(21)16-8-10-17(11-9-16)24-25(22,23)18-12-13(2)6-7-14(18)3/h6-12,15H,5H2,1-4H3,(H,20,21).
What are the key properties of [4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 361.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 3524001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).