5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile

C17H10Cl2N2O3S — CID 91901005

IUPAC5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccccc2)oc1S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl2N2O3S/c18-13-7-6-12(14(19)8-13)10-25(22,23)17-15(9-20)21-16(24-17)11-4-2-1-3-5-11/h1-8H,10H2
InChIKeyXDHKMJPWBFQQRZ-UHFFFAOYSA-N
MW393.25 g/mol
LogP4.49
Rot. Bonds4

About 5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile

5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile (PubChem CID 91901005) has the molecular formula C17H10Cl2N2O3S and a molecular weight of 393.25 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile
PubChem CID91901005
Molecular FormulaC17H10Cl2N2O3S
Molecular Weight393.25 g/mol
Exact Mass391.98
IUPAC Name5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccccc2)oc1S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl2N2O3S/c18-13-7-6-12(14(19)8-13)10-25(22,23)17-15(9-20)21-16(24-17)11-4-2-1-3-5-11/h1-8H,10H2
InChIKeyXDHKMJPWBFQQRZ-UHFFFAOYSA-N
XLogP4.49
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chlorophenyl)methylsulfonyl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 91901034
2-(2-chlorophenyl)-5-(4-chlorophenyl)sulfonyl-1,3-oxazole-4-carbonitrile
CID 155942976
2-(4-methylphenyl)-5-(pyridin-4-ylmethylsulfonyl)-1,3-oxazole-4-carbonitrile
CID 171691928
5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 166597202
1-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)sulfonyl]piperidine-4-carboxamide
CID 139582393
2-[(4-chlorophenyl)sulfonylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 42632514
2-(3-chlorophenyl)-5-(methylamino)-1,3-oxazole-4-carbonitrile
CID 18822680
5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34925081
2-(2,4-dichlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 110651658
2-(4-formylphenyl)-5-phenyl-1,3-oxazole-4-carbonitrile
CID 143438347
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile
CID 68946884
2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile
CID 139582251

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile (CID 91901005) is 5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile?
The InChIKey is XDHKMJPWBFQQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2O3S/c18-13-7-6-12(14(19)8-13)10-25(22,23)17-15(9-20)21-16(24-17)11-4-2-1-3-5-11/h1-8H,10H2.
What are the key properties of 5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile?
5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile has a molecular weight of 393.25 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 91901005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).