N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide

C25H29ClF3NO4S — CID 73296624

IUPACN-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide
SMILESCCN(C(=O)C(C)(C)C)c1ccc(C2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCOCC2)cc1Cl
InChIInChI=1S/C25H29ClF3NO4S/c1-5-30(22(31)23(2,3)4)21-11-8-18(16-20(21)26)24(12-14-34-15-13-24)35(32,33)19-9-6-17(7-10-19)25(27,28)29/h6-11,16H,5,12-15H2,1-4H3
InChIKeyJQZNFEYLNVMWEN-UHFFFAOYSA-N
MW532.02 g/mol
LogP6.24
Rot. Bonds5

About N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide

N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide (PubChem CID 73296624) has the molecular formula C25H29ClF3NO4S and a molecular weight of 532.02 g/mol. Its IUPAC name is N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide
PubChem CID73296624
Molecular FormulaC25H29ClF3NO4S
Molecular Weight532.02 g/mol
Exact Mass531.15
IUPAC NameN-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide
SMILESCCN(C(=O)C(C)(C)C)c1ccc(C2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCOCC2)cc1Cl
InChIInChI=1S/C25H29ClF3NO4S/c1-5-30(22(31)23(2,3)4)21-11-8-18(16-20(21)26)24(12-14-34-15-13-24)35(32,33)19-9-6-17(7-10-19)25(27,28)29/h6-11,16H,5,12-15H2,1-4H3
InChIKeyJQZNFEYLNVMWEN-UHFFFAOYSA-N
XLogP6.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide?
The IUPAC name of N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide (CID 73296624) is N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide is CCN(C(=O)C(C)(C)C)c1ccc(C2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCOCC2)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide?
The InChIKey is JQZNFEYLNVMWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3NO4S/c1-5-30(22(31)23(2,3)4)21-11-8-18(16-20(21)26)24(12-14-34-15-13-24)35(32,33)19-9-6-17(7-10-19)25(27,28)29/h6-11,16H,5,12-15H2,1-4H3.
What are the key properties of N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide?
N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide has a molecular weight of 532.02 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]phenyl]-N-ethyl-2,2-dimethylpropanamide is sourced from PubChem (CID 73296624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).