3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide

C23H29N3O4S — CID 51960229

IUPAC3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(N4CCCC4)c3)c2)C[C@@H](C)O1
InChIInChI=1S/C23H29N3O4S/c1-17-15-26(16-18(2)30-17)31(28,29)22-10-5-7-19(13-22)23(27)24-20-8-6-9-21(14-20)25-11-3-4-12-25/h5-10,13-14,17-18H,3-4,11-12,15-16H2,1-2H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyIYPZXKZTUNHTJW-QZTJIDSGSA-N
MW443.57 g/mol
LogP3.34
Rot. Bonds5

About 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide

3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 51960229) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
PubChem CID51960229
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(N4CCCC4)c3)c2)C[C@@H](C)O1
InChIInChI=1S/C23H29N3O4S/c1-17-15-26(16-18(2)30-17)31(28,29)22-10-5-7-19(13-22)23(27)24-20-8-6-9-21(14-20)25-11-3-4-12-25/h5-10,13-14,17-18H,3-4,11-12,15-16H2,1-2H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyIYPZXKZTUNHTJW-QZTJIDSGSA-N
XLogP3.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 51960227
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55811955
N-(3-chlorophenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40896256
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 24979269
N-(3-cyanophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55329273
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 98405237
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
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 46521653
N-(4-bromo-3-methylphenyl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41152859
N-(1,3-benzodioxol-5-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 42905906

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide (CID 51960229) is 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(N4CCCC4)c3)c2)C[C@@H](C)O1.
What is the InChIKey of 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is IYPZXKZTUNHTJW-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-17-15-26(16-18(2)30-17)31(28,29)22-10-5-7-19(13-22)23(27)24-20-8-6-9-21(14-20)25-11-3-4-12-25/h5-10,13-14,17-18H,3-4,11-12,15-16H2,1-2H3,(H,24,27)/t17-,18-/m1/s1.
What are the key properties of 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide?
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 443.57 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 51960229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).