N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C19H16F3N5O4S2 — CID 3983907

IUPACN-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCc1ccc(S(=O)(=O)NCc2nnc(NC(=O)c3ccc(NC(=O)C(F)(F)F)cc3)s2)cc1
InChIInChI=1S/C19H16F3N5O4S2/c1-11-2-8-14(9-3-11)33(30,31)23-10-15-26-27-18(32-15)25-16(28)12-4-6-13(7-5-12)24-17(29)19(20,21)22/h2-9,23H,10H2,1H3,(H,24,29)(H,25,27,28)
InChIKeyRQXGKXICXQIUQG-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.08
Rot. Bonds7

About N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 3983907) has the molecular formula C19H16F3N5O4S2 and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID3983907
Molecular FormulaC19H16F3N5O4S2
Molecular Weight499.50 g/mol
Exact Mass499.06
IUPAC NameN-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCc1ccc(S(=O)(=O)NCc2nnc(NC(=O)c3ccc(NC(=O)C(F)(F)F)cc3)s2)cc1
InChIInChI=1S/C19H16F3N5O4S2/c1-11-2-8-14(9-3-11)33(30,31)23-10-15-26-27-18(32-15)25-16(28)12-4-6-13(7-5-12)24-17(29)19(20,21)22/h2-9,23H,10H2,1H3,(H,24,29)(H,25,27,28)
InChIKeyRQXGKXICXQIUQG-UHFFFAOYSA-N
XLogP3.08
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193282
2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1248365
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 1244336
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193090
4-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfonamide
CID 110870208
N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100281
4-(ethylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 9411634
4-(prop-2-enylsulfamoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38783251
N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
N-(5-propyl-1,3,4-thiadiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 55540564
4-[(4-chlorophenyl)sulfamoyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24647706
N-(4-methylphenyl)-4-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109060879

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 3983907) is N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is Cc1ccc(S(=O)(=O)NCc2nnc(NC(=O)c3ccc(NC(=O)C(F)(F)F)cc3)s2)cc1.
What is the InChIKey of N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is RQXGKXICXQIUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O4S2/c1-11-2-8-14(9-3-11)33(30,31)23-10-15-26-27-18(32-15)25-16(28)12-4-6-13(7-5-12)24-17(29)19(20,21)22/h2-9,23H,10H2,1H3,(H,24,29)(H,25,27,28).
What are the key properties of N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 499.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 3983907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).