N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide

C20H20ClF3N2O4S — CID 2325867

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide
SMILESC[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C[C@H](C)O1
InChIInChI=1S/C20H20ClF3N2O4S/c1-12-10-26(11-13(2)30-12)19(27)14-4-3-5-16(8-14)31(28,29)25-18-9-15(20(22,23)24)6-7-17(18)21/h3-9,12-13,25H,10-11H2,1-2H3/t12-,13+
InChIKeyNMVMXYJQWHYYAW-BETUJISGSA-N
MW476.90 g/mol
LogP4.41
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide (PubChem CID 2325867) has the molecular formula C20H20ClF3N2O4S and a molecular weight of 476.90 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide
PubChem CID2325867
Molecular FormulaC20H20ClF3N2O4S
Molecular Weight476.90 g/mol
Exact Mass476.08
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide
SMILESC[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C[C@H](C)O1
InChIInChI=1S/C20H20ClF3N2O4S/c1-12-10-26(11-13(2)30-12)19(27)14-4-3-5-16(8-14)31(28,29)25-18-9-15(20(22,23)24)6-7-17(18)21/h3-9,12-13,25H,10-11H2,1-2H3/t12-,13+
InChIKeyNMVMXYJQWHYYAW-BETUJISGSA-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-(2,5-dichlorophenyl)-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide
CID 2331634
N-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 30825076
3-(2,6-dimethylmorpholine-4-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide
CID 24981051
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-N,N-diethylbenzamide
CID 26583597
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea
CID 90676574
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-N-(3,4-dichlorophenyl)benzamide
CID 2341223
3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43002675
N-[2-(2-methylmorpholine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24666353
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 4273748
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 2326568
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(phenylsulfamoyl)benzamide
CID 19257338
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 1276717

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide (CID 2325867) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide is C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C[C@H](C)O1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide?
The InChIKey is NMVMXYJQWHYYAW-BETUJISGSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4S/c1-12-10-26(11-13(2)30-12)19(27)14-4-3-5-16(8-14)31(28,29)25-18-9-15(20(22,23)24)6-7-17(18)21/h3-9,12-13,25H,10-11H2,1-2H3/t12-,13+.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide 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-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide is sourced from PubChem (CID 2325867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).