(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide

C16H15ClN4O4S — CID 98517907

IUPAC(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
SMILESCC(=O)[C@H](/N=N/c1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O4S/c1-10(22)15(16(23)19-12-4-2-11(17)3-5-12)21-20-13-6-8-14(9-7-13)26(18,24)25/h2-9,15H,1H3,(H,19,23)(H2,18,24,25)/b21-20+/t15-/m0/s1
InChIKeyQZGQOBLEGFRIGY-IWKHNONTSA-N
MW394.84 g/mol
LogP2.67
Rot. Bonds6

About (2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide

(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide (PubChem CID 98517907) has the molecular formula C16H15ClN4O4S and a molecular weight of 394.84 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
PubChem CID98517907
Molecular FormulaC16H15ClN4O4S
Molecular Weight394.84 g/mol
Exact Mass394.05
IUPAC Name(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
SMILESCC(=O)[C@H](/N=N/c1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O4S/c1-10(22)15(16(23)19-12-4-2-11(17)3-5-12)21-20-13-6-8-14(9-7-13)26(18,24)25/h2-9,15H,1H3,(H,19,23)(H2,18,24,25)/b21-20+/t15-/m0/s1
InChIKeyQZGQOBLEGFRIGY-IWKHNONTSA-N
XLogP2.67
TPSA131.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide
CID 98517861
(2R)-N-naphthalen-1-yl-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
CID 98517780
N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71372963
ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
CID 98394400
ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide
CID 90704054
2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 19448
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
(4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium
CID 2657461
2-(3-chloro-4-fluoroanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42912001
5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 56842487
(2S)-2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 41095619
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 1294665

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide (CID 98517907) is (2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide is CC(=O)[C@H](/N=N/c1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide?
The InChIKey is QZGQOBLEGFRIGY-IWKHNONTSA-N. The full InChI is InChI=1S/C16H15ClN4O4S/c1-10(22)15(16(23)19-12-4-2-11(17)3-5-12)21-20-13-6-8-14(9-7-13)26(18,24)25/h2-9,15H,1H3,(H,19,23)(H2,18,24,25)/b21-20+/t15-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide?
(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide has a molecular weight of 394.84 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide is sourced from PubChem (CID 98517907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).