(1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C22H25N3O4S — CID 24576981

IUPAC(1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2cnn(-c3ccccc3)c2)C(C)C)cc1
InChIInChI=1S/C22H25N3O4S/c1-16(2)21(24-30(27,28)20-11-9-17(3)10-12-20)22(26)29-15-18-13-23-25(14-18)19-7-5-4-6-8-19/h4-14,16,21,24H,15H2,1-3H3/t21-/m0/s1
InChIKeyBPYBAOQAYPOCIX-NRFANRHFSA-N
MW427.53 g/mol
LogP3.23
Rot. Bonds8

About (1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

(1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 24576981) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID24576981
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name(1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2cnn(-c3ccccc3)c2)C(C)C)cc1
InChIInChI=1S/C22H25N3O4S/c1-16(2)21(24-30(27,28)20-11-9-17(3)10-12-20)22(26)29-15-18-13-23-25(14-18)19-7-5-4-6-8-19/h4-14,16,21,24H,15H2,1-3H3/t21-/m0/s1
InChIKeyBPYBAOQAYPOCIX-NRFANRHFSA-N
XLogP3.23
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 43008735
(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24523961
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17491199
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
4-[(4-methylphenoxy)methyl]-1-phenylpyrazole
CID 60710496
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
2-(1-phenylpyrazol-4-yl)-N-[4-(propylsulfamoyl)phenyl]acetamide
CID 38359488
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222

Frequently Asked Questions

What is the IUPAC name of (1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of (1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 24576981) is (1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for (1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for (1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2cnn(-c3ccccc3)c2)C(C)C)cc1.
What is the InChIKey of (1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is BPYBAOQAYPOCIX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-16(2)21(24-30(27,28)20-11-9-17(3)10-12-20)22(26)29-15-18-13-23-25(14-18)19-7-5-4-6-8-19/h4-14,16,21,24H,15H2,1-3H3/t21-/m0/s1.
What are the key properties of (1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
(1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 427.53 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylpyrazol-4-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 24576981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).