1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene

C13H22N2O4S2 — CID 97088520

IUPAC1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene
SMILESCOCCN(C)S(=O)(=O)N[C@H](C)c1ccc([S@](C)=O)cc1
InChIInChI=1S/C13H22N2O4S2/c1-11(12-5-7-13(8-6-12)20(4)16)14-21(17,18)15(2)9-10-19-3/h5-8,11,14H,9-10H2,1-4H3/t11-,20+/m1/s1
InChIKeyRLQIXHQWSXSEPI-GIPWTMENSA-N
MW334.46 g/mol
LogP0.90
Rot. Bonds8

About 1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene

1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene (PubChem CID 97088520) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene.

Molecular Properties

Compound Name1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene
PubChem CID97088520
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene
SMILESCOCCN(C)S(=O)(=O)N[C@H](C)c1ccc([S@](C)=O)cc1
InChIInChI=1S/C13H22N2O4S2/c1-11(12-5-7-13(8-6-12)20(4)16)14-21(17,18)15(2)9-10-19-3/h5-8,11,14H,9-10H2,1-4H3/t11-,20+/m1/s1
InChIKeyRLQIXHQWSXSEPI-GIPWTMENSA-N
XLogP0.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene?
The IUPAC name of 1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene (CID 97088520) is 1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene.
What is the SMILES notation for 1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene?
The canonical SMILES for 1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene is COCCN(C)S(=O)(=O)N[C@H](C)c1ccc([S@](C)=O)cc1.
What is the InChIKey of 1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene?
The InChIKey is RLQIXHQWSXSEPI-GIPWTMENSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-11(12-5-7-13(8-6-12)20(4)16)14-21(17,18)15(2)9-10-19-3/h5-8,11,14H,9-10H2,1-4H3/t11-,20+/m1/s1.
What are the key properties of 1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene?
1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene has a molecular weight of 334.46 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]-4-[(S)-methylsulfinyl]benzene is sourced from PubChem (CID 97088520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).