N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide

C18H17ClN4O5S2 — CID 53100271

IUPACN-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)NCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1OC
InChIInChI=1S/C18H17ClN4O5S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)20-10-16-22-23-18(29-16)17(24)21-12-5-3-4-11(19)8-12/h3-9,20H,10H2,1-2H3,(H,21,24)
InChIKeyGLJADUJHYCZRFK-UHFFFAOYSA-N
MW468.94 g/mol
LogP2.94
Rot. Bonds8

About N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100271) has the molecular formula C18H17ClN4O5S2 and a molecular weight of 468.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100271
Molecular FormulaC18H17ClN4O5S2
Molecular Weight468.94 g/mol
Exact Mass468.03
IUPAC NameN-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)NCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1OC
InChIInChI=1S/C18H17ClN4O5S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)20-10-16-22-23-18(29-16)17(24)21-12-5-3-4-11(19)8-12/h3-9,20H,10H2,1-2H3,(H,21,24)
InChIKeyGLJADUJHYCZRFK-UHFFFAOYSA-N
XLogP2.94
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100304
N-(3-chlorophenyl)-5-[[[2-(4-methoxyphenoxy)acetyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099856
N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100281
N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354742
N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099864
5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100358
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
N-(3-chlorophenyl)-5-[[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319863
N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15997665
N-(2,4-difluorophenyl)-5-[[(3-fluorophenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100443
N-(3-chlorophenyl)-5-[3-[(5-methylfuran-2-yl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354725
N-(3-chlorophenyl)-5-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354403

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 53100271) is N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(S(=O)(=O)NCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1OC.
What is the InChIKey of N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GLJADUJHYCZRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O5S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)20-10-16-22-23-18(29-16)17(24)21-12-5-3-4-11(19)8-12/h3-9,20H,10H2,1-2H3,(H,21,24).
What are the key properties of N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 468.94 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).