N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide

C18H13F6NO4S — CID 15603958

IUPACN-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide
SMILESCOc1cccc(/C=C/S(=O)(=O)NC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C18H13F6NO4S/c1-29-13-4-2-3-11(9-13)7-8-30(27,28)25-16(26)14-6-5-12(17(19,20)21)10-15(14)18(22,23)24/h2-10H,1H3,(H,25,26)/b8-7+
InChIKeySPYNJPNBFAEKQL-BQYQJAHWSA-N
MW453.36 g/mol
LogP4.46
Rot. Bonds5

About N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide

N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide (PubChem CID 15603958) has the molecular formula C18H13F6NO4S and a molecular weight of 453.36 g/mol. Its IUPAC name is N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide
PubChem CID15603958
Molecular FormulaC18H13F6NO4S
Molecular Weight453.36 g/mol
Exact Mass453.05
IUPAC NameN-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide
SMILESCOc1cccc(/C=C/S(=O)(=O)NC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C18H13F6NO4S/c1-29-13-4-2-3-11(9-13)7-8-30(27,28)25-16(26)14-6-5-12(17(19,20)21)10-15(14)18(22,23)24/h2-10H,1H3,(H,25,26)/b8-7+
InChIKeySPYNJPNBFAEKQL-BQYQJAHWSA-N
XLogP4.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide (CID 15603958) is N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide is COc1cccc(/C=C/S(=O)(=O)NC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide?
The InChIKey is SPYNJPNBFAEKQL-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H13F6NO4S/c1-29-13-4-2-3-11(9-13)7-8-30(27,28)25-16(26)14-6-5-12(17(19,20)21)10-15(14)18(22,23)24/h2-10H,1H3,(H,25,26)/b8-7+.
What are the key properties of N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide?
N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide has a molecular weight of 453.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-methoxyphenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 15603958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).