N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane

C22H26N4O4S3 — CID 161463731

IUPACN-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N[C@@H](CN)C(=O)Cc2nc(-c3ccccc3)cs2)c1.S
InChIInChI=1S/C22H24N4O4S2.H2S/c1-26(2)32(29,30)17-10-6-9-16(11-17)22(28)25-18(13-23)20(27)12-21-24-19(14-31-21)15-7-4-3-5-8-15;/h3-11,14,18H,12-13,23H2,1-2H3,(H,25,28);1H2/t18-;/m0./s1
InChIKeyWCDQNHDIXNWVFP-FERBBOLQSA-N
MW506.68 g/mol
LogP2.04
Rot. Bonds9

About N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane

N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane (PubChem CID 161463731) has the molecular formula C22H26N4O4S3 and a molecular weight of 506.68 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane
PubChem CID161463731
Molecular FormulaC22H26N4O4S3
Molecular Weight506.68 g/mol
Exact Mass506.11
IUPAC NameN-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N[C@@H](CN)C(=O)Cc2nc(-c3ccccc3)cs2)c1.S
InChIInChI=1S/C22H24N4O4S2.H2S/c1-26(2)32(29,30)17-10-6-9-16(11-17)22(28)25-18(13-23)20(27)12-21-24-19(14-31-21)15-7-4-3-5-8-15;/h3-11,14,18H,12-13,23H2,1-2H3,(H,25,28);1H2/t18-;/m0./s1
InChIKeyWCDQNHDIXNWVFP-FERBBOLQSA-N
XLogP2.04
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane?
The IUPAC name of N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane (CID 161463731) is N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane.
What is the SMILES notation for N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane?
The canonical SMILES for N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane is CN(C)S(=O)(=O)c1cccc(C(=O)N[C@@H](CN)C(=O)Cc2nc(-c3ccccc3)cs2)c1.S.
What is the InChIKey of N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane?
The InChIKey is WCDQNHDIXNWVFP-FERBBOLQSA-N. The full InChI is InChI=1S/C22H24N4O4S2.H2S/c1-26(2)32(29,30)17-10-6-9-16(11-17)22(28)25-18(13-23)20(27)12-21-24-19(14-31-21)15-7-4-3-5-8-15;/h3-11,14,18H,12-13,23H2,1-2H3,(H,25,28);1H2/t18-;/m0./s1.
What are the key properties of N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane?
N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane has a molecular weight of 506.68 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-oxo-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-3-(dimethylsulfamoyl)benzamide;sulfane is sourced from PubChem (CID 161463731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).