N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide

C21H23N5O4S2 — CID 133262073

IUPACN-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1
InChIInChI=1S/C21H23N5O4S2/c1-4-14(3)22-19(28)16-10-5-6-11-17(16)26-32(29,30)21-25-24-20(31-21)23-18(27)15-9-7-8-13(2)12-15/h5-12,14,26H,4H2,1-3H3,(H,22,28)(H,23,24,27)
InChIKeyBKZQUOGJTLTCJI-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.43
Rot. Bonds8

About N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide

N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide (PubChem CID 133262073) has the molecular formula C21H23N5O4S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide
PubChem CID133262073
Molecular FormulaC21H23N5O4S2
Molecular Weight473.58 g/mol
Exact Mass473.12
IUPAC NameN-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1
InChIInChI=1S/C21H23N5O4S2/c1-4-14(3)22-19(28)16-10-5-6-11-17(16)26-32(29,30)21-25-24-20(31-21)23-18(27)15-9-7-8-13(2)12-15/h5-12,14,26H,4H2,1-3H3,(H,22,28)(H,23,24,27)
InChIKeyBKZQUOGJTLTCJI-UHFFFAOYSA-N
XLogP3.43
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
N-butan-2-yl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzamide
CID 19062390
N-butan-2-yl-2-[[3-[(2,5-dimethylphenyl)sulfamoyl]benzoyl]amino]benzamide
CID 90681061
2-[[3-(benzenesulfonamido)benzoyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 41466932
N-[5-[1-(2-methoxyphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162146
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517472
2-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100513021
N-[(2R)-butan-2-yl]-2-[[3-(methylsulfamoyl)benzoyl]amino]benzamide
CID 34735238
3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100704967
2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100770351
2,4-dichloro-N-[5-[[2-(1-phenylethylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133184982

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide?
The IUPAC name of N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide (CID 133262073) is N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide.
What is the SMILES notation for N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide?
The canonical SMILES for N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide is CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1.
What is the InChIKey of N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide?
The InChIKey is BKZQUOGJTLTCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S2/c1-4-14(3)22-19(28)16-10-5-6-11-17(16)26-32(29,30)21-25-24-20(31-21)23-18(27)15-9-7-8-13(2)12-15/h5-12,14,26H,4H2,1-3H3,(H,22,28)(H,23,24,27).
What are the key properties of N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide?
N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide has a molecular weight of 473.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide is sourced from PubChem (CID 133262073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).