4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide

C31H44N4O8S2 — CID 97354391

IUPAC4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCC(C)(C)CNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)cc2)C[C@H](C)O1
InChIInChI=1S/C31H44N4O8S2/c1-21-15-34(16-22(2)42-21)44(38,39)27-11-7-25(8-12-27)29(36)32-19-31(5,6)20-33-30(37)26-9-13-28(14-10-26)45(40,41)35-17-23(3)43-24(4)18-35/h7-14,21-24H,15-20H2,1-6H3,(H,32,36)(H,33,37)/t21-,22+,23-,24+
InChIKeyAVSHDWPJCNVDBH-WAPCQROESA-N
MW664.85 g/mol
LogP2.47
Rot. Bonds10

About 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide

4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide (PubChem CID 97354391) has the molecular formula C31H44N4O8S2 and a molecular weight of 664.85 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide
PubChem CID97354391
Molecular FormulaC31H44N4O8S2
Molecular Weight664.85 g/mol
Exact Mass664.26
IUPAC Name4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCC(C)(C)CNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)cc2)C[C@H](C)O1
InChIInChI=1S/C31H44N4O8S2/c1-21-15-34(16-22(2)42-21)44(38,39)27-11-7-25(8-12-27)29(36)32-19-31(5,6)20-33-30(37)26-9-13-28(14-10-26)45(40,41)35-17-23(3)43-24(4)18-35/h7-14,21-24H,15-20H2,1-6H3,(H,32,36)(H,33,37)/t21-,22+,23-,24+
InChIKeyAVSHDWPJCNVDBH-WAPCQROESA-N
XLogP2.47
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.85
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide with MolForge

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Related Compounds

N-(2-amino-2-ethylbutyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 119643540
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 51960164
N-butyl-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 8874372
[3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 9084052
N-(cyclohexylmethyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 4811437
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 8781280
3-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]propyl-dimethylazanium
CID 8886355
N-[(2R)-2-cyclopropyl-2-hydroxyethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 96541952
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 4810896
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 4814346
2-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]ethyl-di(propan-2-yl)azanium
CID 8919107
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-hydroxyphenyl)benzamide
CID 94696380

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide?
The IUPAC name of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide (CID 97354391) is 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide?
The canonical SMILES for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCC(C)(C)CNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide?
The InChIKey is AVSHDWPJCNVDBH-WAPCQROESA-N. The full InChI is InChI=1S/C31H44N4O8S2/c1-21-15-34(16-22(2)42-21)44(38,39)27-11-7-25(8-12-27)29(36)32-19-31(5,6)20-33-30(37)26-9-13-28(14-10-26)45(40,41)35-17-23(3)43-24(4)18-35/h7-14,21-24H,15-20H2,1-6H3,(H,32,36)(H,33,37)/t21-,22+,23-,24+.
What are the key properties of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide?
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide has a molecular weight of 664.85 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 97354391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).