1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile

C23H16F3N3O5S2 — CID 154691062

IUPAC1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1c(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3o2)ncc2cc(C3(C#N)CC3)ccc12
InChIInChI=1S/C23H16F3N3O5S2/c1-2-35(30,31)20-16-5-3-14(22(12-27)7-8-22)9-13(16)11-28-19(20)21-29-17-10-15(4-6-18(17)34-21)36(32,33)23(24,25)26/h3-6,9-11H,2,7-8H2,1H3
InChIKeyUYFMLAUDQGYZGY-UHFFFAOYSA-N
MW535.53 g/mol
LogP4.69
Rot. Bonds5

About 1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile

1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile (PubChem CID 154691062) has the molecular formula C23H16F3N3O5S2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile
PubChem CID154691062
Molecular FormulaC23H16F3N3O5S2
Molecular Weight535.53 g/mol
Exact Mass535.05
IUPAC Name1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1c(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3o2)ncc2cc(C3(C#N)CC3)ccc12
InChIInChI=1S/C23H16F3N3O5S2/c1-2-35(30,31)20-16-5-3-14(22(12-27)7-8-22)9-13(16)11-28-19(20)21-29-17-10-15(4-6-18(17)34-21)36(32,33)23(24,25)26/h3-6,9-11H,2,7-8H2,1H3
InChIKeyUYFMLAUDQGYZGY-UHFFFAOYSA-N
XLogP4.69
TPSA130.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile (CID 154691062) is 1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1c(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3o2)ncc2cc(C3(C#N)CC3)ccc12.
What is the InChIKey of 1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile?
The InChIKey is UYFMLAUDQGYZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O5S2/c1-2-35(30,31)20-16-5-3-14(22(12-27)7-8-22)9-13(16)11-28-19(20)21-29-17-10-15(4-6-18(17)34-21)36(32,33)23(24,25)26/h3-6,9-11H,2,7-8H2,1H3.
What are the key properties of 1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile?
1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile has a molecular weight of 535.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 154691062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).