4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C24H22N4O4S2 — CID 100729465

IUPAC4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)s2)cc1
InChIInChI=1S/C24H22N4O4S2/c1-32-21-14-10-19(11-15-21)23-26-27-24(33-23)25-22(29)18-8-12-20(13-9-18)28(34(2,30)31)16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H,25,27,29)
InChIKeyLTWIZWZXNPGWBH-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.43
Rot. Bonds8

About 4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide

4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100729465) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100729465
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)s2)cc1
InChIInChI=1S/C24H22N4O4S2/c1-32-21-14-10-19(11-15-21)23-26-27-24(33-23)25-22(29)18-8-12-20(13-9-18)28(34(2,30)31)16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H,25,27,29)
InChIKeyLTWIZWZXNPGWBH-UHFFFAOYSA-N
XLogP4.43
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100675437
N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22518170
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1042304
2-[(4-methoxybenzoyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 45021560
N-[(4-methoxyphenyl)methyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1118173
2-[(4-methoxybenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45022028
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100766029
N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 139582491
4-[(N-methylsulfonylanilino)methyl]-N-(4-phenylphenyl)benzamide
CID 1363161
2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100576300
N-(4-methoxyphenyl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1315945
N-(2,4-dimethoxyphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126032398

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100729465) is 4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(-c2nnc(NC(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)s2)cc1.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LTWIZWZXNPGWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-32-21-14-10-19(11-15-21)23-26-27-24(33-23)25-22(29)18-8-12-20(13-9-18)28(34(2,30)31)16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H,25,27,29).
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 494.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100729465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).