5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C17H15ClN4O3S2 — CID 53100358

IUPAC5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCc1nnc(C(=O)Nc2ccccc2)s1
InChIInChI=1S/C17H15ClN4O3S2/c1-11-13(18)8-5-9-14(11)27(24,25)19-10-15-21-22-17(26-15)16(23)20-12-6-3-2-4-7-12/h2-9,19H,10H2,1H3,(H,20,23)
InChIKeyYFQONRVDKTYOSF-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.23
Rot. Bonds6

About 5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100358) has the molecular formula C17H15ClN4O3S2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100358
Molecular FormulaC17H15ClN4O3S2
Molecular Weight422.92 g/mol
Exact Mass422.03
IUPAC Name5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCc1nnc(C(=O)Nc2ccccc2)s1
InChIInChI=1S/C17H15ClN4O3S2/c1-11-13(18)8-5-9-14(11)27(24,25)19-10-15-21-22-17(26-15)16(23)20-12-6-3-2-4-7-12/h2-9,19H,10H2,1H3,(H,20,23)
InChIKeyYFQONRVDKTYOSF-UHFFFAOYSA-N
XLogP3.23
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-5-[[(2-fluorophenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100251
5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100253
N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 20970989
5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100304
N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100271
5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 112809355
5-[[(2-acetamido-5-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100254
N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100281
5-[[(5-chloro-2-methylphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100148
3-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylbenzenesulfonamide
CID 121123429
5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100149
2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]acetamide
CID 10286794

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 53100358) is 5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)NCc1nnc(C(=O)Nc2ccccc2)s1.
What is the InChIKey of 5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YFQONRVDKTYOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S2/c1-11-13(18)8-5-9-14(11)27(24,25)19-10-15-21-22-17(26-15)16(23)20-12-6-3-2-4-7-12/h2-9,19H,10H2,1H3,(H,20,23).
What are the key properties of 5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 422.92 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).