methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate

C22H32N2O6S — CID 55809047

IUPACmethyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)CCC(C)CC1
InChIInChI=1S/C22H32N2O6S/c1-15-8-10-22(11-9-15,21(26)29-4)23-20(25)18-6-5-7-19(12-18)31(27,28)24-13-16(2)30-17(3)14-24/h5-7,12,15-17H,8-11,13-14H2,1-4H3,(H,23,25)
InChIKeyXRBNSTXRBQUHTO-UHFFFAOYSA-N
MW452.57 g/mol
LogP2.34
Rot. Bonds5

About methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate

methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate (PubChem CID 55809047) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate
PubChem CID55809047
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Namemethyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)CCC(C)CC1
InChIInChI=1S/C22H32N2O6S/c1-15-8-10-22(11-9-15,21(26)29-4)23-20(25)18-6-5-7-19(12-18)31(27,28)24-13-16(2)30-17(3)14-24/h5-7,12,15-17H,8-11,13-14H2,1-4H3,(H,23,25)
InChIKeyXRBNSTXRBQUHTO-UHFFFAOYSA-N
XLogP2.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 25362112
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 2330706
(2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid
CID 51865419
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 4800684
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-phenoxyethyl)benzamide
CID 4884718
N-(4-acetylphenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40790972
N-(3,5-dichlorophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 17432441
N-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26087542
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 129376632
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate (CID 55809047) is methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)CCC(C)CC1.
What is the InChIKey of methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is XRBNSTXRBQUHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-15-8-10-22(11-9-15,21(26)29-4)23-20(25)18-6-5-7-19(12-18)31(27,28)24-13-16(2)30-17(3)14-24/h5-7,12,15-17H,8-11,13-14H2,1-4H3,(H,23,25).
What are the key properties of methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 55809047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).