4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C24H21ClN4O4S2 — CID 100675437

IUPAC4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)s2)cc1
InChIInChI=1S/C24H21ClN4O4S2/c1-33-21-13-7-18(8-14-21)23-27-28-24(34-23)26-22(30)17-5-11-20(12-6-17)29(35(2,31)32)15-16-3-9-19(25)10-4-16/h3-14H,15H2,1-2H3,(H,26,28,30)
InChIKeyBHEQURFLRXSPLX-UHFFFAOYSA-N
MW529.04 g/mol
LogP5.09
Rot. Bonds8

About 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100675437) has the molecular formula C24H21ClN4O4S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100675437
Molecular FormulaC24H21ClN4O4S2
Molecular Weight529.04 g/mol
Exact Mass528.07
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)s2)cc1
InChIInChI=1S/C24H21ClN4O4S2/c1-33-21-13-7-18(8-14-21)23-27-28-24(34-23)26-22(30)17-5-11-20(12-6-17)29(35(2,31)32)15-16-3-9-19(25)10-4-16/h3-14H,15H2,1-2H3,(H,26,28,30)
InChIKeyBHEQURFLRXSPLX-UHFFFAOYSA-N
XLogP5.09
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100729465
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100583811
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1042304
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4077557
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100766029
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 30391343
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42757733
N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 139582491
N-(2,4-dimethoxyphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126032398
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylphenyl)benzamide
CID 1363267
2-[(4-methoxybenzoyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 45021560

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100675437) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(-c2nnc(NC(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)s2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BHEQURFLRXSPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S2/c1-33-21-13-7-18(8-14-21)23-27-28-24(34-23)26-22(30)17-5-11-20(12-6-17)29(35(2,31)32)15-16-3-9-19(25)10-4-16/h3-14H,15H2,1-2H3,(H,26,28,30).
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 529.04 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100675437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).