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

C18H13ClF3N5O3S — CID 66621059

IUPACN-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(Cl)cc2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H13ClF3N5O3S/c1-17(9-23,10-27-25-14-7-4-12(19)8-15(14)26-27)24-16(28)11-2-5-13(6-3-11)31(29,30)18(20,21)22/h2-8H,10H2,1H3,(H,24,28)
InChIKeyIOWWICCHPMEIPT-UHFFFAOYSA-N
MW471.85 g/mol
LogP3.09
Rot. Bonds5

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

N-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 66621059) has the molecular formula C18H13ClF3N5O3S and a molecular weight of 471.85 g/mol. Its IUPAC name is N-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID66621059
Molecular FormulaC18H13ClF3N5O3S
Molecular Weight471.85 g/mol
Exact Mass471.04
IUPAC NameN-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(Cl)cc2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H13ClF3N5O3S/c1-17(9-23,10-27-25-14-7-4-12(19)8-15(14)26-27)24-16(28)11-2-5-13(6-3-11)31(29,30)18(20,21)22/h2-8H,10H2,1H3,(H,24,28)
InChIKeyIOWWICCHPMEIPT-UHFFFAOYSA-N
XLogP3.09
TPSA117.74 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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (CID 66621059) is N-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is CC(C#N)(Cn1nc2ccc(Cl)cc2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is IOWWICCHPMEIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O3S/c1-17(9-23,10-27-25-14-7-4-12(19)8-15(14)26-27)24-16(28)11-2-5-13(6-3-11)31(29,30)18(20,21)22/h2-8H,10H2,1H3,(H,24,28).
What are the key properties of N-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
N-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 471.85 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 66621059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).