[4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

C24H24N2O5S — CID 55784939

IUPAC[4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCC(=O)Nc1cc(NC(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)ccc1C
InChIInChI=1S/C24H24N2O5S/c1-15-5-6-17(3)23(13-15)32(29,30)31-21-11-8-19(9-12-21)24(28)26-20-10-7-16(2)22(14-20)25-18(4)27/h5-14H,1-4H3,(H,25,27)(H,26,28)
InChIKeySIMYYTWVPQWLSN-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.59
Rot. Bonds6

About [4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

[4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 55784939) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is [4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID55784939
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name[4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCC(=O)Nc1cc(NC(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)ccc1C
InChIInChI=1S/C24H24N2O5S/c1-15-5-6-17(3)23(13-15)32(29,30)31-21-11-8-19(9-12-21)24(28)26-20-10-7-16(2)22(14-20)25-18(4)27/h5-14H,1-4H3,(H,25,27)(H,26,28)
InChIKeySIMYYTWVPQWLSN-UHFFFAOYSA-N
XLogP4.59
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55776473
N-(3-acetamido-4-methylphenyl)-4-(phenylcarbamoylamino)benzamide
CID 55847462
4-N-(2,5-dimethylphenyl)-1-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109049620
(3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate
CID 39794864
[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 7924612
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54777506
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 16547301
[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26534154
[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 42906139
N-(5-acetamido-2-methylphenyl)-4-fluorobenzamide
CID 60764705

Frequently Asked Questions

What is the IUPAC name of [4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 55784939) is [4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is CC(=O)Nc1cc(NC(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)ccc1C.
What is the InChIKey of [4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is SIMYYTWVPQWLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-15-5-6-17(3)23(13-15)32(29,30)31-21-11-8-19(9-12-21)24(28)26-20-10-7-16(2)22(14-20)25-18(4)27/h5-14H,1-4H3,(H,25,27)(H,26,28).
What are the key properties of [4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
[4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 452.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 55784939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).