[4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

C21H19ClN2O4S — CID 60532432

IUPAC[4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCc3ccc(Cl)nc3)cc2)c1
InChIInChI=1S/C21H19ClN2O4S/c1-14-3-4-15(2)19(11-14)29(26,27)28-18-8-6-17(7-9-18)21(25)24-13-16-5-10-20(22)23-12-16/h3-12H,13H2,1-2H3,(H,24,25)
InChIKeyUKRBXRBQBGSBNK-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.05
Rot. Bonds6

About [4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

[4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 60532432) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is [4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID60532432
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name[4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCc3ccc(Cl)nc3)cc2)c1
InChIInChI=1S/C21H19ClN2O4S/c1-14-3-4-15(2)19(11-14)29(26,27)28-18-8-6-17(7-9-18)21(25)24-13-16-5-10-20(22)23-12-16/h3-12H,13H2,1-2H3,(H,24,25)
InChIKeyUKRBXRBQBGSBNK-UHFFFAOYSA-N
XLogP4.05
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 35511674
[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 7924612
[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 3524001
4-[(2,5-dimethylphenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]benzamide
CID 55844031
[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 42906139
4-[(2,5-dimethylphenyl)sulfonylamino]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 46462488
[4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55784939
[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55863507
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 16547301
[4-[butyl(methyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 32901189
[4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55342948
4-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]benzamide
CID 4238415

Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 60532432) is [4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCc3ccc(Cl)nc3)cc2)c1.
What is the InChIKey of [4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is UKRBXRBQBGSBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-14-3-4-15(2)19(11-14)29(26,27)28-18-8-6-17(7-9-18)21(25)24-13-16-5-10-20(22)23-12-16/h3-12H,13H2,1-2H3,(H,24,25).
What are the key properties of [4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
[4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 430.91 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 60532432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).