4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide

C21H25ClN2O4S — CID 2664064

IUPAC4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-14-4-6-17(7-5-14)11-23-21(25)18-8-9-19(22)20(10-18)29(26,27)24-12-15(2)28-16(3)13-24/h4-10,15-16H,11-13H2,1-3H3,(H,23,25)/t15-,16-/m0/s1
InChIKeySVXCTILZWYGVTJ-HOTGVXAUSA-N
MW436.96 g/mol
LogP3.38
Rot. Bonds5

About 4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide

4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 2664064) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
PubChem CID2664064
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-14-4-6-17(7-5-14)11-23-21(25)18-8-9-19(22)20(10-18)29(26,27)24-12-15(2)28-16(3)13-24/h4-10,15-16H,11-13H2,1-3H3,(H,23,25)/t15-,16-/m0/s1
InChIKeySVXCTILZWYGVTJ-HOTGVXAUSA-N
XLogP3.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46593011
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 8781280
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 46523366
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 42917703
4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55806225
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-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 46525215
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 55879882
[4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanol
CID 104961448
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 24640372

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide (CID 2664064) is 4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1.
What is the InChIKey of 4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is SVXCTILZWYGVTJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-14-4-6-17(7-5-14)11-23-21(25)18-8-9-19(22)20(10-18)29(26,27)24-12-15(2)28-16(3)13-24/h4-10,15-16H,11-13H2,1-3H3,(H,23,25)/t15-,16-/m0/s1.
What are the key properties of 4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide?
4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 436.96 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 2664064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).