4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide

C22H27ClN2O4S2 — CID 46440663

IUPAC4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1ccc(C(C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1
InChIInChI=1S/C22H27ClN2O4S2/c1-14-12-25(13-15(2)29-14)31(27,28)21-11-18(7-10-20(21)23)22(26)24-16(3)17-5-8-19(30-4)9-6-17/h5-11,14-16H,12-13H2,1-4H3,(H,24,26)
InChIKeyXWYQQNRIYLUMCC-UHFFFAOYSA-N
MW483.06 g/mol
LogP4.35
Rot. Bonds6

About 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide

4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide (PubChem CID 46440663) has the molecular formula C22H27ClN2O4S2 and a molecular weight of 483.06 g/mol. Its IUPAC name is 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
PubChem CID46440663
Molecular FormulaC22H27ClN2O4S2
Molecular Weight483.06 g/mol
Exact Mass482.11
IUPAC Name4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1ccc(C(C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1
InChIInChI=1S/C22H27ClN2O4S2/c1-14-12-25(13-15(2)29-14)31(27,28)21-11-18(7-10-20(21)23)22(26)24-16(3)17-5-8-19(30-4)9-6-17/h5-11,14-16H,12-13H2,1-4H3,(H,24,26)
InChIKeyXWYQQNRIYLUMCC-UHFFFAOYSA-N
XLogP4.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.06
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42977391
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(1-methoxypropan-2-yl)benzamide
CID 18273667
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 24640372
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 28557822
4-chloro-N-(4-chloro-3-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55796488
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 132666739
N-(3-acetamidophenyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55335559
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 55879882
4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 2664064

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The IUPAC name of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide (CID 46440663) is 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The canonical SMILES for 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide is CSc1ccc(C(C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1.
What is the InChIKey of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The InChIKey is XWYQQNRIYLUMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S2/c1-14-12-25(13-15(2)29-14)31(27,28)21-11-18(7-10-20(21)23)22(26)24-16(3)17-5-8-19(30-4)9-6-17/h5-11,14-16H,12-13H2,1-4H3,(H,24,26).
What are the key properties of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide has a molecular weight of 483.06 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide is sourced from PubChem (CID 46440663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).