tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate

C23H26N4O5S — CID 146147712

IUPACtert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(=O)OC(C)(C)C)[nH]n3)ccc2C)cc1
InChIInChI=1S/C23H26N4O5S/c1-14-6-10-17(11-7-14)27-33(30,31)19-12-16(9-8-15(19)2)21(28)24-20-13-18(25-26-20)22(29)32-23(3,4)5/h6-13,27H,1-5H3,(H2,24,25,26,28)
InChIKeyXSFUWCCOQOLZAK-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.03
Rot. Bonds6

About tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate

tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 146147712) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate
PubChem CID146147712
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Nametert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(=O)OC(C)(C)C)[nH]n3)ccc2C)cc1
InChIInChI=1S/C23H26N4O5S/c1-14-6-10-17(11-7-14)27-33(30,31)19-12-16(9-8-15(19)2)21(28)24-20-13-18(25-26-20)22(29)32-23(3,4)5/h6-13,27H,1-5H3,(H2,24,25,26,28)
InChIKeyXSFUWCCOQOLZAK-UHFFFAOYSA-N
XLogP4.03
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 134025456
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)benzamide
CID 4268232
N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 136759077
4-[[3-[(4-chlorophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
CID 1144112
N-(3-methoxypropyl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 17477589
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 94018670
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 46771208
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(2-propan-2-ylphenyl)benzamide
CID 126411653
3-[(4-chlorophenyl)sulfamoyl]-4-methyl-N-phenylbenzamide
CID 3340869
4-methyl-N-[1-(4-methylphenyl)ethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 43905231
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 126413495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate (CID 146147712) is tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate is Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(=O)OC(C)(C)C)[nH]n3)ccc2C)cc1.
What is the InChIKey of tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate?
The InChIKey is XSFUWCCOQOLZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-14-6-10-17(11-7-14)27-33(30,31)19-12-16(9-8-15(19)2)21(28)24-20-13-18(25-26-20)22(29)32-23(3,4)5/h6-13,27H,1-5H3,(H2,24,25,26,28).
What are the key properties of tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate?
tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 146147712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).