tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate

C24H29N3O4S — CID 67890673

IUPACtert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-n3nc(C)c(CC(=O)OC(C)(C)C)c3C)c2)cc1
InChIInChI=1S/C24H29N3O4S/c1-16-10-12-21(13-11-16)32(29,30)26-19-8-7-9-20(14-19)27-18(3)22(17(2)25-27)15-23(28)31-24(4,5)6/h7-14,26H,15H2,1-6H3
InChIKeyJUXLHJUTHCHNFJ-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate

tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate (PubChem CID 67890673) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate
PubChem CID67890673
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Nametert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-n3nc(C)c(CC(=O)OC(C)(C)C)c3C)c2)cc1
InChIInChI=1S/C24H29N3O4S/c1-16-10-12-21(13-11-16)32(29,30)26-19-8-7-9-20(14-19)27-18(3)22(17(2)25-27)15-23(28)31-24(4,5)6/h7-14,26H,15H2,1-6H3
InChIKeyJUXLHJUTHCHNFJ-UHFFFAOYSA-N
XLogP4.48
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate?
The IUPAC name of tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate (CID 67890673) is tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate is Cc1ccc(S(=O)(=O)Nc2cccc(-n3nc(C)c(CC(=O)OC(C)(C)C)c3C)c2)cc1.
What is the InChIKey of tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate?
The InChIKey is JUXLHJUTHCHNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-16-10-12-21(13-11-16)32(29,30)26-19-8-7-9-20(14-19)27-18(3)22(17(2)25-27)15-23(28)31-24(4,5)6/h7-14,26H,15H2,1-6H3.
What are the key properties of tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate?
tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate has a molecular weight of 455.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate is sourced from PubChem (CID 67890673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).