(2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide

C18H15ClN6O4S2 — CID 98517861

IUPAC(2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide
SMILESCC(=O)[C@H](/N=N/c1ccc(S(=O)(=O)Nc2nncs2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN6O4S2/c1-11(26)16(17(27)21-13-4-2-12(19)3-5-13)23-22-14-6-8-15(9-7-14)31(28,29)25-18-24-20-10-30-18/h2-10,16H,1H3,(H,21,27)(H,24,25)/b23-22+/t16-/m0/s1
InChIKeyYKCSTRUIMLEQPE-LSJZCYCUSA-N
MW478.94 g/mol
LogP3.67
Rot. Bonds8

About (2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide

(2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide (PubChem CID 98517861) has the molecular formula C18H15ClN6O4S2 and a molecular weight of 478.94 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide
PubChem CID98517861
Molecular FormulaC18H15ClN6O4S2
Molecular Weight478.94 g/mol
Exact Mass478.03
IUPAC Name(2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide
SMILESCC(=O)[C@H](/N=N/c1ccc(S(=O)(=O)Nc2nncs2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN6O4S2/c1-11(26)16(17(27)21-13-4-2-12(19)3-5-13)23-22-14-6-8-15(9-7-14)31(28,29)25-18-24-20-10-30-18/h2-10,16H,1H3,(H,21,27)(H,24,25)/b23-22+/t16-/m0/s1
InChIKeyYKCSTRUIMLEQPE-LSJZCYCUSA-N
XLogP3.67
TPSA142.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
CID 98517907
2-methyl-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]nonanamide
CID 70960231
N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71372963
4-bromo-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 5049984
3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 74954387
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 40964488
(2S)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 2100165
4-chloro-2-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 75389571
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 94016494
2-[(4-chlorophenyl)sulfonylamino]-4-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 16944691
N-(4-bromophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 50740332
3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[(2,4-dichlorophenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(2,4-dichlorophenyl)benzamide
CID 101321725

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide (CID 98517861) is (2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide is CC(=O)[C@H](/N=N/c1ccc(S(=O)(=O)Nc2nncs2)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide?
The InChIKey is YKCSTRUIMLEQPE-LSJZCYCUSA-N. The full InChI is InChI=1S/C18H15ClN6O4S2/c1-11(26)16(17(27)21-13-4-2-12(19)3-5-13)23-22-14-6-8-15(9-7-14)31(28,29)25-18-24-20-10-30-18/h2-10,16H,1H3,(H,21,27)(H,24,25)/b23-22+/t16-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide?
(2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide has a molecular weight of 478.94 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide is sourced from PubChem (CID 98517861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).