N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide

C25H25F3N2O5S — CID 165416604

IUPACN-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide
SMILESCC(Oc1ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc1C(F)(F)F)c1ccc(Oc2ccccc2)cn1
InChIInChI=1S/C25H25F3N2O5S/c1-16(21-12-11-19(15-29-21)35-18-8-6-5-7-9-18)34-22-13-10-17(14-20(22)25(26,27)28)23(31)30-36(32,33)24(2,3)4/h5-16H,1-4H3,(H,30,31)
InChIKeyQJOHGRROIUTEHU-UHFFFAOYSA-N
MW522.55 g/mol
LogP5.89
Rot. Bonds7

About N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide

N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide (PubChem CID 165416604) has the molecular formula C25H25F3N2O5S and a molecular weight of 522.55 g/mol. Its IUPAC name is N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide
PubChem CID165416604
Molecular FormulaC25H25F3N2O5S
Molecular Weight522.55 g/mol
Exact Mass522.14
IUPAC NameN-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide
SMILESCC(Oc1ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc1C(F)(F)F)c1ccc(Oc2ccccc2)cn1
InChIInChI=1S/C25H25F3N2O5S/c1-16(21-12-11-19(15-29-21)35-18-8-6-5-7-9-18)34-22-13-10-17(14-20(22)25(26,27)28)23(31)30-36(32,33)24(2,3)4/h5-16H,1-4H3,(H,30,31)
InChIKeyQJOHGRROIUTEHU-UHFFFAOYSA-N
XLogP5.89
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide (CID 165416604) is N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide is CC(Oc1ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc1C(F)(F)F)c1ccc(Oc2ccccc2)cn1.
What is the InChIKey of N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide?
The InChIKey is QJOHGRROIUTEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5S/c1-16(21-12-11-19(15-29-21)35-18-8-6-5-7-9-18)34-22-13-10-17(14-20(22)25(26,27)28)23(31)30-36(32,33)24(2,3)4/h5-16H,1-4H3,(H,30,31).
What are the key properties of N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide?
N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide has a molecular weight of 522.55 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 165416604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).