2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H22ClN5O3S2 — CID 100588970

IUPAC2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN(CC)c1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C20H22ClN5O3S2/c1-3-26(4-2)15-11-9-14(10-12-15)13-22-31(28,29)20-25-24-19(30-20)23-18(27)16-7-5-6-8-17(16)21/h5-12,22H,3-4,13H2,1-2H3,(H,23,24,27)
InChIKeyRNKSGYDUEBELNS-UHFFFAOYSA-N
MW480.02 g/mol
LogP3.77
Rot. Bonds9

About 2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100588970) has the molecular formula C20H22ClN5O3S2 and a molecular weight of 480.02 g/mol. Its IUPAC name is 2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100588970
Molecular FormulaC20H22ClN5O3S2
Molecular Weight480.02 g/mol
Exact Mass479.09
IUPAC Name2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN(CC)c1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C20H22ClN5O3S2/c1-3-26(4-2)15-11-9-14(10-12-15)13-22-31(28,29)20-25-24-19(30-20)23-18(27)16-7-5-6-8-17(16)21/h5-12,22H,3-4,13H2,1-2H3,(H,23,24,27)
InChIKeyRNKSGYDUEBELNS-UHFFFAOYSA-N
XLogP3.77
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.02
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100543110
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 133201796
2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133178488
2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100612471
2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100605702
2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100628997
2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100766365
2-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100513021
2-chloro-N-[5-[(2,5-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100744633
2-chloro-N-[5-[(3-chlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100761553
2-chloro-N-[5-(naphthalen-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100595456
2-chloro-N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133202722

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100588970) is 2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CCN(CC)c1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1.
What is the InChIKey of 2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is RNKSGYDUEBELNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S2/c1-3-26(4-2)15-11-9-14(10-12-15)13-22-31(28,29)20-25-24-19(30-20)23-18(27)16-7-5-6-8-17(16)21/h5-12,22H,3-4,13H2,1-2H3,(H,23,24,27).
What are the key properties of 2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 480.02 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100588970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).