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

C21H19Cl2F3N2O3S — CID 91235042

IUPACN-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1S(=O)(=O)NCC1CC1
InChIInChI=1S/C21H19Cl2F3N2O3S/c1-12-6-14(4-5-19(12)32(29,30)27-11-13-2-3-13)18-10-20(31-28-18,21(24,25)26)15-7-16(22)9-17(23)8-15/h4-10,13,27-28H,2-3,11H2,1H3
InChIKeyFWSAQHNFDPXXMK-UHFFFAOYSA-N
MW507.36 g/mol
LogP5.32
Rot. Bonds6

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

N-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide (PubChem CID 91235042) has the molecular formula C21H19Cl2F3N2O3S and a molecular weight of 507.36 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide
PubChem CID91235042
Molecular FormulaC21H19Cl2F3N2O3S
Molecular Weight507.36 g/mol
Exact Mass506.04
IUPAC NameN-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1S(=O)(=O)NCC1CC1
InChIInChI=1S/C21H19Cl2F3N2O3S/c1-12-6-14(4-5-19(12)32(29,30)27-11-13-2-3-13)18-10-20(31-28-18,21(24,25)26)15-7-16(22)9-17(23)8-15/h4-10,13,27-28H,2-3,11H2,1H3
InChIKeyFWSAQHNFDPXXMK-UHFFFAOYSA-N
XLogP5.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.36
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide (CID 91235042) is N-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1S(=O)(=O)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide?
The InChIKey is FWSAQHNFDPXXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O3S/c1-12-6-14(4-5-19(12)32(29,30)27-11-13-2-3-13)18-10-20(31-28-18,21(24,25)26)15-7-16(22)9-17(23)8-15/h4-10,13,27-28H,2-3,11H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide?
N-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide has a molecular weight of 507.36 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 91235042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).