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

C16H17ClN4O3S2 — CID 100543110

IUPAC2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCC2=CCCCC2)s1)c1ccccc1Cl
InChIInChI=1S/C16H17ClN4O3S2/c17-13-9-5-4-8-12(13)14(22)19-15-20-21-16(25-15)26(23,24)18-10-11-6-2-1-3-7-11/h4-6,8-9,18H,1-3,7,10H2,(H,19,20,22)
InChIKeyOSYKORPLHMYSEV-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.22
Rot. Bonds6

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

2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100543110) has the molecular formula C16H17ClN4O3S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100543110
Molecular FormulaC16H17ClN4O3S2
Molecular Weight412.92 g/mol
Exact Mass412.04
IUPAC Name2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCC2=CCCCC2)s1)c1ccccc1Cl
InChIInChI=1S/C16H17ClN4O3S2/c17-13-9-5-4-8-12(13)14(22)19-15-20-21-16(25-15)26(23,24)18-10-11-6-2-1-3-7-11/h4-6,8-9,18H,1-3,7,10H2,(H,19,20,22)
InChIKeyOSYKORPLHMYSEV-UHFFFAOYSA-N
XLogP3.22
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100588970
2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100612471
2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100628997
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 133201796
2-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100513021
2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100678796
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-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133178488
2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100748234
2-chloro-N-[5-(naphthalen-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100595456
2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100766365

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100543110) is 2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)NCC2=CCCCC2)s1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is OSYKORPLHMYSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S2/c17-13-9-5-4-8-12(13)14(22)19-15-20-21-16(25-15)26(23,24)18-10-11-6-2-1-3-7-11/h4-6,8-9,18H,1-3,7,10H2,(H,19,20,22).
What are the key properties of 2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 412.92 g/mol, XLogP of 3.22, 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-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100543110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).