[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate

C21H20N2O4S — CID 35511674

IUPAC[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C21H20N2O4S/c1-15-5-6-16(2)20(12-15)28(25,26)27-19-9-7-18(8-10-19)21(24)23-14-17-4-3-11-22-13-17/h3-13H,14H2,1-2H3,(H,23,24)
InChIKeyNLYXFUVXZPGMAO-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.40
Rot. Bonds6

About [4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate

[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 35511674) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID35511674
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C21H20N2O4S/c1-15-5-6-16(2)20(12-15)28(25,26)27-19-9-7-18(8-10-19)21(24)23-14-17-4-3-11-22-13-17/h3-13H,14H2,1-2H3,(H,23,24)
InChIKeyNLYXFUVXZPGMAO-UHFFFAOYSA-N
XLogP3.40
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 60532432
[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 7924612
2-[(2,5-dimethylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 29238976
4-ethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 673607
4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 3559507
4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 87000480
2-(3,4-dimethylphenyl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
CID 82123368
4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390916
[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 3524001
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 42906139
[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-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate (CID 35511674) is [4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCc3cccnc3)cc2)c1.
What is the InChIKey of [4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is NLYXFUVXZPGMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-15-5-6-16(2)20(12-15)28(25,26)27-19-9-7-18(8-10-19)21(24)23-14-17-4-3-11-22-13-17/h3-13H,14H2,1-2H3,(H,23,24).
What are the key properties of [4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 396.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 35511674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).