3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide

C21H19Cl2F3N2O3S — CID 89179147

IUPAC3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide
SMILESCc1c(S(N)(=O)=O)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1CC1CC1
InChIInChI=1S/C21H19Cl2F3N2O3S/c1-11-17(6-12-2-3-12)16(4-5-19(11)32(27,29)30)18-10-20(31-28-18,21(24,25)26)13-7-14(22)9-15(23)8-13/h4-5,7-9,12H,2-3,6,10H2,1H3,(H2,27,29,30)
InChIKeyYDZQBZYYJPXHLI-UHFFFAOYSA-N
MW507.36 g/mol
LogP5.48
Rot. Bonds5

About 3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide

3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide (PubChem CID 89179147) has the molecular formula C21H19Cl2F3N2O3S and a molecular weight of 507.36 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide
PubChem CID89179147
Molecular FormulaC21H19Cl2F3N2O3S
Molecular Weight507.36 g/mol
Exact Mass506.04
IUPAC Name3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide
SMILESCc1c(S(N)(=O)=O)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1CC1CC1
InChIInChI=1S/C21H19Cl2F3N2O3S/c1-11-17(6-12-2-3-12)16(4-5-19(11)32(27,29)30)18-10-20(31-28-18,21(24,25)26)13-7-14(22)9-15(23)8-13/h4-5,7-9,12H,2-3,6,10H2,1H3,(H2,27,29,30)
InChIKeyYDZQBZYYJPXHLI-UHFFFAOYSA-N
XLogP5.48
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.36
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide (CID 89179147) is 3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide is Cc1c(S(N)(=O)=O)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1CC1CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide?
The InChIKey is YDZQBZYYJPXHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O3S/c1-11-17(6-12-2-3-12)16(4-5-19(11)32(27,29)30)18-10-20(31-28-18,21(24,25)26)13-7-14(22)9-15(23)8-13/h4-5,7-9,12H,2-3,6,10H2,1H3,(H2,27,29,30).
What are the key properties of 3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide?
3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide has a molecular weight of 507.36 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 89179147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).