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

C17H15ClN4O4S2 — CID 53100304

IUPAC5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CNS(=O)(=O)c3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C17H15ClN4O4S2/c1-26-13-7-5-12(6-8-13)20-16(23)17-22-21-15(27-17)10-19-28(24,25)14-4-2-3-11(18)9-14/h2-9,19H,10H2,1H3,(H,20,23)
InChIKeyXTCKSQDGWVEDDX-UHFFFAOYSA-N
MW438.92 g/mol
LogP2.93
Rot. Bonds7

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

5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100304) has the molecular formula C17H15ClN4O4S2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100304
Molecular FormulaC17H15ClN4O4S2
Molecular Weight438.92 g/mol
Exact Mass438.02
IUPAC Name5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CNS(=O)(=O)c3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C17H15ClN4O4S2/c1-26-13-7-5-12(6-8-13)20-16(23)17-22-21-15(27-17)10-19-28(24,25)14-4-2-3-11(18)9-14/h2-9,19H,10H2,1H3,(H,20,23)
InChIKeyXTCKSQDGWVEDDX-UHFFFAOYSA-N
XLogP2.93
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100271
N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100281
N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 20970989
N-(3-chlorophenyl)-5-[[[2-(4-methoxyphenoxy)acetyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099856
5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36577501
5-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100082
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100358
(2S)-2-[(3-chlorophenyl)sulfonylamino]-N-(4-methoxyphenyl)propanamide
CID 9042158
2-(3-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 1486366
3-chloro-N-[(6-methoxynaphthalen-2-yl)methyl]benzenesulfonamide
CID 46696278
N-(2,4-difluorophenyl)-5-[[(3-fluorophenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100443

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 53100304) is 5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CNS(=O)(=O)c3cccc(Cl)c3)s2)cc1.
What is the InChIKey of 5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XTCKSQDGWVEDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S2/c1-26-13-7-5-12(6-8-13)20-16(23)17-22-21-15(27-17)10-19-28(24,25)14-4-2-3-11(18)9-14/h2-9,19H,10H2,1H3,(H,20,23).
What are the key properties of 5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).