N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide

C20H20ClF3N2O4S — CID 40855456

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C[C@@H](C)O1
InChIInChI=1S/C20H20ClF3N2O4S/c1-12-10-26(11-13(2)30-12)31(28,29)16-5-3-4-14(8-16)19(27)25-15-6-7-18(21)17(9-15)20(22,23)24/h3-9,12-13H,10-11H2,1-2H3,(H,25,27)/t12-,13-/m1/s1
InChIKeyUMAUMMHZJSTDRP-CHWSQXEVSA-N
MW476.90 g/mol
LogP4.41
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (PubChem CID 40855456) has the molecular formula C20H20ClF3N2O4S and a molecular weight of 476.90 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
PubChem CID40855456
Molecular FormulaC20H20ClF3N2O4S
Molecular Weight476.90 g/mol
Exact Mass476.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C[C@@H](C)O1
InChIInChI=1S/C20H20ClF3N2O4S/c1-12-10-26(11-13(2)30-12)31(28,29)16-5-3-4-14(8-16)19(27)25-15-6-7-18(21)17(9-15)20(22,23)24/h3-9,12-13H,10-11H2,1-2H3,(H,25,27)/t12-,13-/m1/s1
InChIKeyUMAUMMHZJSTDRP-CHWSQXEVSA-N
XLogP4.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2713360
N-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26087542
N-(3-chlorophenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40896256
N-(3,5-dichlorophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 17432441
N-(4-acetylphenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40790972
N-(2-chlorophenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40844699
N-(4-bromo-3-methylphenyl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41152859
N-(1,3-benzodioxol-5-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 42905906
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide
CID 46520259
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 98405237
N-(4-chloro-2-fluorophenyl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2078421
N-(3-cyanophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55329273

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (CID 40855456) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C[C@@H](C)O1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The InChIKey is UMAUMMHZJSTDRP-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4S/c1-12-10-26(11-13(2)30-12)31(28,29)16-5-3-4-14(8-16)19(27)25-15-6-7-18(21)17(9-15)20(22,23)24/h3-9,12-13H,10-11H2,1-2H3,(H,25,27)/t12-,13-/m1/s1.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide has a molecular weight of 476.90 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is sourced from PubChem (CID 40855456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).