2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C17H15ClN4O3S2 — CID 100766365

IUPAC2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccccc1
InChIInChI=1S/C17H15ClN4O3S2/c1-11(12-7-3-2-4-8-12)22-27(24,25)17-21-20-16(26-17)19-15(23)13-9-5-6-10-14(13)18/h2-11,22H,1H3,(H,19,20,23)/t11-/m0/s1
InChIKeyULDAKJXXNRFSSA-NSHDSACASA-N
MW422.92 g/mol
LogP3.48
Rot. Bonds6

About 2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100766365) has the molecular formula C17H15ClN4O3S2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100766365
Molecular FormulaC17H15ClN4O3S2
Molecular Weight422.92 g/mol
Exact Mass422.03
IUPAC Name2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccccc1
InChIInChI=1S/C17H15ClN4O3S2/c1-11(12-7-3-2-4-8-12)22-27(24,25)17-21-20-16(26-17)19-15(23)13-9-5-6-10-14(13)18/h2-11,22H,1H3,(H,19,20,23)/t11-/m0/s1
InChIKeyULDAKJXXNRFSSA-NSHDSACASA-N
XLogP3.48
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133202722
N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187007
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 133201796
2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133160026
2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133185016
2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187457
2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133178488
2-methyl-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133178605
2-chloro-N-[5-(1-phenoxypropan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133235172
N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133251761
N-[5-[[(1S)-1-(3,4-dimethylphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100669516
2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100770351

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100766365) is 2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is C[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccccc1.
What is the InChIKey of 2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ULDAKJXXNRFSSA-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClN4O3S2/c1-11(12-7-3-2-4-8-12)22-27(24,25)17-21-20-16(26-17)19-15(23)13-9-5-6-10-14(13)18/h2-11,22H,1H3,(H,19,20,23)/t11-/m0/s1.
What are the key properties of 2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 422.92 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100766365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).