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4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide

C21H26N2O5S2 — CID 28557822

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2ccc(SC)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H26N2O5S2/c1-15(16-4-7-18(29-3)8-5-16)22-21(24)17-6-9-19(27-2)20(14-17)30(25,26)23-10-12-28-13-11-23/h4-9,14-15H,10-13H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyIIXVADQPGMOLRP-HNNXBMFYSA-N
MW450.58 g/mol
LogP2.93
Rot. Bonds7

About 4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide

4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 28557822) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID28557822
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2ccc(SC)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H26N2O5S2/c1-15(16-4-7-18(29-3)8-5-16)22-21(24)17-6-9-19(27-2)20(14-17)30(25,26)23-10-12-28-13-11-23/h4-9,14-15H,10-13H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyIIXVADQPGMOLRP-HNNXBMFYSA-N
XLogP2.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide (CID 28557822) is 4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide is COc1ccc(C(=O)N[C@@H](C)c2ccc(SC)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is IIXVADQPGMOLRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-15(16-4-7-18(29-3)8-5-16)22-21(24)17-6-9-19(27-2)20(14-17)30(25,26)23-10-12-28-13-11-23/h4-9,14-15H,10-13H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide?
4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 450.58 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 28557822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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