N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

C20H14ClN3O3S3 — CID 155943037

IUPACN-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nnc(-c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)s1)c1cccs1
InChIInChI=1S/C20H14ClN3O3S3/c21-15-7-9-16(10-8-15)30(26,27)12-13-3-5-14(6-4-13)19-23-24-20(29-19)22-18(25)17-2-1-11-28-17/h1-11H,12H2,(H,22,24,25)
InChIKeyCGEWTNZTPOEMFK-UHFFFAOYSA-N
MW476.00 g/mol
LogP5.15
Rot. Bonds6

About N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 155943037) has the molecular formula C20H14ClN3O3S3 and a molecular weight of 476.00 g/mol. Its IUPAC name is N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID155943037
Molecular FormulaC20H14ClN3O3S3
Molecular Weight476.00 g/mol
Exact Mass474.99
IUPAC NameN-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nnc(-c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)s1)c1cccs1
InChIInChI=1S/C20H14ClN3O3S3/c21-15-7-9-16(10-8-15)30(26,27)12-13-3-5-14(6-4-13)19-23-24-20(29-19)22-18(25)17-2-1-11-28-17/h1-11H,12H2,(H,22,24,25)
InChIKeyCGEWTNZTPOEMFK-UHFFFAOYSA-N
XLogP5.15
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 155943042
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 155943040
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 42757531
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 155943044
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 1080987
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 4191915
4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100645181
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 94151005
2-(4-chlorophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 24649178
5-(4-chlorophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 24649242
2-(4-chlorophenyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100533988
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 155943037) is N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is O=C(Nc1nnc(-c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)s1)c1cccs1.
What is the InChIKey of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is CGEWTNZTPOEMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S3/c21-15-7-9-16(10-8-15)30(26,27)12-13-3-5-14(6-4-13)19-23-24-20(29-19)22-18(25)17-2-1-11-28-17/h1-11H,12H2,(H,22,24,25).
What are the key properties of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 476.00 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 155943037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).