4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide

C21H30N4O5S — CID 46238678

IUPAC4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide
SMILESCCC(C)c1nn(S(=O)(=O)c2ccc(C(=O)NC(C)(C)C)cc2OC)c(=O)n1C1CC1
InChIInChI=1S/C21H30N4O5S/c1-7-13(2)18-23-25(20(27)24(18)15-9-10-15)31(28,29)17-11-8-14(12-16(17)30-6)19(26)22-21(3,4)5/h8,11-13,15H,7,9-10H2,1-6H3,(H,22,26)
InChIKeyOSZSJLKBPQMRPI-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.67
Rot. Bonds7

About 4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide

4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide (PubChem CID 46238678) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide
PubChem CID46238678
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide
SMILESCCC(C)c1nn(S(=O)(=O)c2ccc(C(=O)NC(C)(C)C)cc2OC)c(=O)n1C1CC1
InChIInChI=1S/C21H30N4O5S/c1-7-13(2)18-23-25(20(27)24(18)15-9-10-15)31(28,29)17-11-8-14(12-16(17)30-6)19(26)22-21(3,4)5/h8,11-13,15H,7,9-10H2,1-6H3,(H,22,26)
InChIKeyOSZSJLKBPQMRPI-UHFFFAOYSA-N
XLogP2.67
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide with MolForge

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Related Compounds

methyl 4-(3-cycloheptyl-5-ethoxy-2-oxobenzimidazol-1-yl)sulfonyl-3-methoxybenzoate
CID 23364288
4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
CID 102694755
methyl 4-[5-ethoxy-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]sulfonyl-3-methoxybenzoate
CID 23364263
2-(5-acetyl-2-methoxyphenyl)sulfonyl-5-(4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-one
CID 46238687
4-(2,3-dihydroindol-1-ylsulfonyl)-3-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 140990194
methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120707972
3-(cyclopropylsulfamoyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 46554772
3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 102694638
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide
CID 46423752
3-(azepan-1-ylsulfonyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 26880737
N-(1-amino-2,3-dimethylbutan-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 119607326
4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide?
The IUPAC name of 4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide (CID 46238678) is 4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide.
What is the SMILES notation for 4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide?
The canonical SMILES for 4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide is CCC(C)c1nn(S(=O)(=O)c2ccc(C(=O)NC(C)(C)C)cc2OC)c(=O)n1C1CC1.
What is the InChIKey of 4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide?
The InChIKey is OSZSJLKBPQMRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-7-13(2)18-23-25(20(27)24(18)15-9-10-15)31(28,29)17-11-8-14(12-16(17)30-6)19(26)22-21(3,4)5/h8,11-13,15H,7,9-10H2,1-6H3,(H,22,26).
What are the key properties of 4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide?
4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide has a molecular weight of 450.56 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide is sourced from PubChem (CID 46238678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).