tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate

C24H29N3O4S — CID 67890632

IUPACtert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate
SMILESCc1nn(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c(C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C24H29N3O4S/c1-17-22(15-23(28)31-24(3,4)5)18(2)27(25-17)21-13-9-12-20(14-21)26-32(29,30)16-19-10-7-6-8-11-19/h6-14,26H,15-16H2,1-5H3
InChIKeyMHLBGEZDCNVFEM-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.32
Rot. Bonds7

About tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate

tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 67890632) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID67890632
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Nametert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate
SMILESCc1nn(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c(C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C24H29N3O4S/c1-17-22(15-23(28)31-24(3,4)5)18(2)27(25-17)21-13-9-12-20(14-21)26-32(29,30)16-19-10-7-6-8-11-19/h6-14,26H,15-16H2,1-5H3
InChIKeyMHLBGEZDCNVFEM-UHFFFAOYSA-N
XLogP4.32
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[3,5-dimethyl-1-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazol-4-yl]acetate
CID 67890673
[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628793
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959208
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 55402885
N-(3-anilinopropyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 56586408
CID 89224809
CID 89224809
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9377721
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 32648600
[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629754
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880723
methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate
CID 55758859
2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid
CID 167927121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate (CID 67890632) is tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate is Cc1nn(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c(C)c1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is MHLBGEZDCNVFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-17-22(15-23(28)31-24(3,4)5)18(2)27(25-17)21-13-9-12-20(14-21)26-32(29,30)16-19-10-7-6-8-11-19/h6-14,26H,15-16H2,1-5H3.
What are the key properties of tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate?
tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 455.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[3-(benzylsulfonylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 67890632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).