3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide

C18H26N2O6S2 — CID 25362112

IUPAC3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)c2)C[C@H](C)O1
InChIInChI=1S/C18H26N2O6S2/c1-13-10-20(11-14(2)26-13)28(24,25)16-6-4-5-15(9-16)17(21)19-18(3)7-8-27(22,23)12-18/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H,19,21)/t13-,14+,18-/m0/s1
InChIKeySWTFFPIKBNEFHF-IYOUNJFTSA-N
MW430.55 g/mol
LogP0.79
Rot. Bonds4

About 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide

3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 25362112) has the molecular formula C18H26N2O6S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
PubChem CID25362112
Molecular FormulaC18H26N2O6S2
Molecular Weight430.55 g/mol
Exact Mass430.12
IUPAC Name3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)c2)C[C@H](C)O1
InChIInChI=1S/C18H26N2O6S2/c1-13-10-20(11-14(2)26-13)28(24,25)16-6-4-5-15(9-16)17(21)19-18(3)7-8-27(22,23)12-18/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H,19,21)/t13-,14+,18-/m0/s1
InChIKeySWTFFPIKBNEFHF-IYOUNJFTSA-N
XLogP0.79
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25337299
N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24979011
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 2330706
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 17483248
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
methyl 1-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55809047
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-(3-chlorophenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40896256
N-(2-chlorophenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40844699

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide (CID 25362112) is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)c2)C[C@H](C)O1.
What is the InChIKey of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is SWTFFPIKBNEFHF-IYOUNJFTSA-N. The full InChI is InChI=1S/C18H26N2O6S2/c1-13-10-20(11-14(2)26-13)28(24,25)16-6-4-5-15(9-16)17(21)19-18(3)7-8-27(22,23)12-18/h4-6,9,13-14H,7-8,10-12H2,1-3H3,(H,19,21)/t13-,14+,18-/m0/s1.
What are the key properties of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide?
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 430.55 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 25362112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).