[2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate

C21H13ClN2O4S — CID 71957368

IUPAC[2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate
SMILESCc1ccc2oc(-c3ccc(OS(=O)(=O)c4ccccc4C#N)c(Cl)c3)nc2c1
InChIInChI=1S/C21H13ClN2O4S/c1-13-6-8-19-17(10-13)24-21(27-19)14-7-9-18(16(22)11-14)28-29(25,26)20-5-3-2-4-15(20)12-23/h2-11H,1H3
InChIKeyBMDUGVRDXNMIOD-UHFFFAOYSA-N
MW424.87 g/mol
LogP5.10
Rot. Bonds4

About [2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate

[2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate (PubChem CID 71957368) has the molecular formula C21H13ClN2O4S and a molecular weight of 424.87 g/mol. Its IUPAC name is [2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate
PubChem CID71957368
Molecular FormulaC21H13ClN2O4S
Molecular Weight424.87 g/mol
Exact Mass424.03
IUPAC Name[2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate
SMILESCc1ccc2oc(-c3ccc(OS(=O)(=O)c4ccccc4C#N)c(Cl)c3)nc2c1
InChIInChI=1S/C21H13ClN2O4S/c1-13-6-8-19-17(10-13)24-21(27-19)14-7-9-18(16(22)11-14)28-29(25,26)20-5-3-2-4-15(20)12-23/h2-11H,1H3
InChIKeyBMDUGVRDXNMIOD-UHFFFAOYSA-N
XLogP5.10
TPSA93.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.87
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate
CID 91635904
[2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate
CID 83285794
2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 23961409
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-(3,4-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 3159469
2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 735973
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate
CID 42669691
3-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-ethoxybenzamide
CID 2911706
2,4-dichloro-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1144216
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 2271656
[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
CID 71957072

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate?
The IUPAC name of [2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate (CID 71957368) is [2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate.
What is the SMILES notation for [2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate?
The canonical SMILES for [2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate is Cc1ccc2oc(-c3ccc(OS(=O)(=O)c4ccccc4C#N)c(Cl)c3)nc2c1.
What is the InChIKey of [2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate?
The InChIKey is BMDUGVRDXNMIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O4S/c1-13-6-8-19-17(10-13)24-21(27-19)14-7-9-18(16(22)11-14)28-29(25,26)20-5-3-2-4-15(20)12-23/h2-11H,1H3.
What are the key properties of [2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate?
[2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate has a molecular weight of 424.87 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate is sourced from PubChem (CID 71957368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).