3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide

C21H26N2O6S2 — CID 26918163

IUPAC3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)C[C@H](C)O1
InChIInChI=1S/C21H26N2O6S2/c1-16-14-23(15-17(2)29-16)31(27,28)20-10-8-18(9-11-20)22-21(24)12-13-30(25,26)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3,(H,22,24)/t16-,17+
InChIKeyCEMDDCIWZDMJPP-CALCHBBNSA-N
MW466.58 g/mol
LogP2.29
Rot. Bonds7

About 3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide

3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide (PubChem CID 26918163) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide
PubChem CID26918163
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Name3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)C[C@H](C)O1
InChIInChI=1S/C21H26N2O6S2/c1-16-14-23(15-17(2)29-16)31(27,28)20-10-8-18(9-11-20)22-21(24)12-13-30(25,26)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3,(H,22,24)/t16-,17+
InChIKeyCEMDDCIWZDMJPP-CALCHBBNSA-N
XLogP2.29
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 3163464
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-phenylbenzamide
CID 40606298
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-phenylbenzamide
CID 6463291
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
N-[4-(2-methyl-6-phenylmorpholin-4-yl)sulfonylphenyl]acetamide
CID 47958927
2-(2-bromoanilino)-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
CID 42069205
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide
CID 26863026
2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
CID 42069203
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-4-phenylbenzamide
CID 167754266
2-(4-bromoanilino)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]acetamide
CID 43015942
2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]-1-phenylethanone
CID 110825143
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-thiophen-3-ylacetamide
CID 31302164

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide (CID 26918163) is 3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide is C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)C[C@H](C)O1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide?
The InChIKey is CEMDDCIWZDMJPP-CALCHBBNSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-16-14-23(15-17(2)29-16)31(27,28)20-10-8-18(9-11-20)22-21(24)12-13-30(25,26)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3,(H,22,24)/t16-,17+.
What are the key properties of 3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide?
3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide has a molecular weight of 466.58 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide is sourced from PubChem (CID 26918163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).