[4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

C20H25NO4S — CID 32901189

IUPAC[4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCCCCN(C)C(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C20H25NO4S/c1-5-6-13-21(4)20(22)17-9-11-18(12-10-17)25-26(23,24)19-14-15(2)7-8-16(19)3/h7-12,14H,5-6,13H2,1-4H3
InChIKeyGLJZDICYCJSTRX-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.94
Rot. Bonds7

About [4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

[4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 32901189) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is [4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID32901189
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name[4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCCCCN(C)C(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C20H25NO4S/c1-5-6-13-21(4)20(22)17-9-11-18(12-10-17)25-26(23,24)19-14-15(2)7-8-16(19)3/h7-12,14H,5-6,13H2,1-4H3
InChIKeyGLJZDICYCJSTRX-UHFFFAOYSA-N
XLogP3.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
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
[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 3524001
2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65371307
4-N-butyl-1-N-(2,4-dimethylphenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109048810
[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 7924612
4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 18071644
[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 42906139
[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 35511674
N-butyl-4-[butyl(methyl)sulfamoyl]-N-methylbenzamide
CID 109061421
ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate
CID 31098019
[4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 60532432

Frequently Asked Questions

What is the IUPAC name of [4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 32901189) is [4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is CCCCN(C)C(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of [4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is GLJZDICYCJSTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-5-6-13-21(4)20(22)17-9-11-18(12-10-17)25-26(23,24)19-14-15(2)7-8-16(19)3/h7-12,14H,5-6,13H2,1-4H3.
What are the key properties of [4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
[4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 375.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 32901189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).