2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H21ClN4O4S2 — CID 100605702

IUPAC2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C20H21ClN4O4S2/c1-2-29-17-12-6-3-8-14(17)9-7-13-22-31(27,28)20-25-24-19(30-20)23-18(26)15-10-4-5-11-16(15)21/h3-6,8,10-12,22H,2,7,9,13H2,1H3,(H,23,24,26)
InChIKeyMTIVENRPFPNHOZ-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.75
Rot. Bonds10

About 2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100605702) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100605702
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC Name2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C20H21ClN4O4S2/c1-2-29-17-12-6-3-8-14(17)9-7-13-22-31(27,28)20-25-24-19(30-20)23-18(26)15-10-4-5-11-16(15)21/h3-6,8,10-12,22H,2,7,9,13H2,1H3,(H,23,24,26)
InChIKeyMTIVENRPFPNHOZ-UHFFFAOYSA-N
XLogP3.75
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
CID 17193357
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 133201796
2-chloro-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133261981
2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100514267
N-[5-(3-naphthalen-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100760488
2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100588970
2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133178488
2-chloro-N-[5-(1-phenoxypropan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133235172
2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100528143
2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100678796
2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100748234
2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100628997

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100605702) is 2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1.
What is the InChIKey of 2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is MTIVENRPFPNHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-2-29-17-12-6-3-8-14(17)9-7-13-22-31(27,28)20-25-24-19(30-20)23-18(26)15-10-4-5-11-16(15)21/h3-6,8,10-12,22H,2,7,9,13H2,1H3,(H,23,24,26).
What are the key properties of 2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 481.00 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100605702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).