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

C20H28N2O4S — CID 8839629

IUPAC4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide
SMILESC#CC(CC)(CC)NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C20H28N2O4S/c1-6-20(7-2,8-3)21-19(23)17-9-11-18(12-10-17)27(24,25)22-13-15(4)26-16(5)14-22/h1,9-12,15-16H,7-8,13-14H2,2-5H3,(H,21,23)/t15-,16+
InChIKeyMNESEQRFKYXDAY-IYBDPMFKSA-N
MW392.52 g/mol
LogP2.41
Rot. Bonds6

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

4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide (PubChem CID 8839629) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide
PubChem CID8839629
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide
SMILESC#CC(CC)(CC)NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C20H28N2O4S/c1-6-20(7-2,8-3)21-19(23)17-9-11-18(12-10-17)27(24,25)22-13-15(4)26-16(5)14-22/h1,9-12,15-16H,7-8,13-14H2,2-5H3,(H,21,23)/t15-,16+
InChIKeyMNESEQRFKYXDAY-IYBDPMFKSA-N
XLogP2.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylpent-1-yn-3-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 8839640
N-(2-amino-2-ethylbutyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 119643540
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
N-butyl-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 8874372
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
4-(tert-butylsulfamoyl)-N-(3-ethylpent-1-yn-3-yl)benzamide
CID 18166012
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-phenylbenzamide
CID 40606298
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-phenylbenzamide
CID 6463291
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 4182161
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-4-methylphenyl]benzamide
CID 99678549
2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid
CID 119199087
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-ethylpent-1-yn-3-yl)benzamide?
The IUPAC name of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide (CID 8839629) is 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide.
What is the SMILES notation for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide?
The canonical SMILES for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide is C#CC(CC)(CC)NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide?
The InChIKey is MNESEQRFKYXDAY-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-6-20(7-2,8-3)21-19(23)17-9-11-18(12-10-17)27(24,25)22-13-15(4)26-16(5)14-22/h1,9-12,15-16H,7-8,13-14H2,2-5H3,(H,21,23)/t15-,16+.
What are the key properties of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide?
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide has a molecular weight of 392.52 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide is sourced from PubChem (CID 8839629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).