methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate

C20H25NO4S — CID 101247522

IUPACmethyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
SMILESCOC(=O)C(C(C)C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H25NO4S/c1-14(2)18(20(22)25-4)19(16-8-6-5-7-9-16)21-26(23,24)17-12-10-15(3)11-13-17/h5-14,18-19,21H,1-4H3
InChIKeyBYXYKKYYUBXWSC-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.46
Rot. Bonds7

About methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate

methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate (PubChem CID 101247522) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
PubChem CID101247522
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
SMILESCOC(=O)C(C(C)C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H25NO4S/c1-14(2)18(20(22)25-4)19(16-8-6-5-7-9-16)21-26(23,24)17-12-10-15(3)11-13-17/h5-14,18-19,21H,1-4H3
InChIKeyBYXYKKYYUBXWSC-UHFFFAOYSA-N
XLogP3.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
(2R,3R)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 102085269
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 101187548
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
4-methyl-N-[(1R,2S)-2-methylsulfanyl-1,2-diphenylethyl]benzenesulfonamide
CID 10971332
N-[(1S)-2-methyl-1-phenylpropyl]benzenesulfonamide
CID 40522121
(2S,3R)-2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 15364003

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate (CID 101247522) is methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate is COC(=O)C(C(C)C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate?
The InChIKey is BYXYKKYYUBXWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14(2)18(20(22)25-4)19(16-8-6-5-7-9-16)21-26(23,24)17-12-10-15(3)11-13-17/h5-14,18-19,21H,1-4H3.
What are the key properties of methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate?
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate has a molecular weight of 375.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate is sourced from PubChem (CID 101247522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).