2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide

C18H13ClF3N5O3S — CID 154019557

IUPAC2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(Cl)cc2n1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C18H13ClF3N5O3S/c1-17(8-23,9-27-25-14-5-2-10(19)6-15(14)26-27)13-7-11(3-4-12(13)16(24)28)31(29,30)18(20,21)22/h2-7H,9H2,1H3,(H2,24,28)
InChIKeyHWHMZXSOLNIAHU-UHFFFAOYSA-N
MW471.85 g/mol
LogP2.96
Rot. Bonds5

About 2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide

2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 154019557) has the molecular formula C18H13ClF3N5O3S and a molecular weight of 471.85 g/mol. Its IUPAC name is 2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID154019557
Molecular FormulaC18H13ClF3N5O3S
Molecular Weight471.85 g/mol
Exact Mass471.04
IUPAC Name2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(Cl)cc2n1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C18H13ClF3N5O3S/c1-17(8-23,9-27-25-14-5-2-10(19)6-15(14)26-27)13-7-11(3-4-12(13)16(24)28)31(29,30)18(20,21)22/h2-7H,9H2,1H3,(H2,24,28)
InChIKeyHWHMZXSOLNIAHU-UHFFFAOYSA-N
XLogP2.96
TPSA131.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.85
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (CID 154019557) is 2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is CC(C#N)(Cn1nc2ccc(Cl)cc2n1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C(N)=O.
What is the InChIKey of 2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is HWHMZXSOLNIAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O3S/c1-17(8-23,9-27-25-14-5-2-10(19)6-15(14)26-27)13-7-11(3-4-12(13)16(24)28)31(29,30)18(20,21)22/h2-7H,9H2,1H3,(H2,24,28).
What are the key properties of 2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 471.85 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 154019557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).