[2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium

C18H23N4O4S2+ — CID 143778083

IUPAC[2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium
SMILESCN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[NH+]=O
InChIInChI=1S/C18H22N4O4S2/c1-22(2)18(23)10-13(12-27-14-6-4-3-5-7-14)20-16-9-8-15(28(19,25)26)11-17(16)21-24/h3-9,11,13,20H,10,12H2,1-2H3,(H2,19,25,26)/p+1/t13-/m1/s1
InChIKeyJKFNVISLSIWOJG-CYBMUJFWSA-O
MW423.54 g/mol
LogP0.86
Rot. Bonds9

About [2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium

[2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium (PubChem CID 143778083) has the molecular formula C18H23N4O4S2+ and a molecular weight of 423.54 g/mol. Its IUPAC name is [2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium.

Molecular Properties

Compound Name[2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium
PubChem CID143778083
Molecular FormulaC18H23N4O4S2+
Molecular Weight423.54 g/mol
Exact Mass423.12
IUPAC Name[2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium
SMILESCN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[NH+]=O
InChIInChI=1S/C18H22N4O4S2/c1-22(2)18(23)10-13(12-27-14-6-4-3-5-7-14)20-16-9-8-15(28(19,25)26)11-17(16)21-24/h3-9,11,13,20H,10,12H2,1-2H3,(H2,19,25,26)/p+1/t13-/m1/s1
InChIKeyJKFNVISLSIWOJG-CYBMUJFWSA-O
XLogP0.86
TPSA123.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium?
The IUPAC name of [2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium (CID 143778083) is [2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium.
What is the SMILES notation for [2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium?
The canonical SMILES for [2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium is CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[NH+]=O.
What is the InChIKey of [2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium?
The InChIKey is JKFNVISLSIWOJG-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H22N4O4S2/c1-22(2)18(23)10-13(12-27-14-6-4-3-5-7-14)20-16-9-8-15(28(19,25)26)11-17(16)21-24/h3-9,11,13,20H,10,12H2,1-2H3,(H2,19,25,26)/p+1/t13-/m1/s1.
What are the key properties of [2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium?
[2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium has a molecular weight of 423.54 g/mol, XLogP of 0.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium is sourced from PubChem (CID 143778083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).