benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate

C23H23NO4S — CID 142742404

IUPACbenzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate
SMILESCc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H](C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H23NO4S/c1-18-13-15-22(16-14-18)29(26,27)24(21-11-7-4-8-12-21)19(2)23(25)28-17-20-9-5-3-6-10-20/h3-16,19H,17H2,1-2H3/t19-/m0/s1
InChIKeySFQRZDPAPKFUMJ-IBGZPJMESA-N
MW409.51 g/mol
LogP4.32
Rot. Bonds7

About benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate

benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate (PubChem CID 142742404) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate
PubChem CID142742404
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Namebenzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate
SMILESCc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H](C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H23NO4S/c1-18-13-15-22(16-14-18)29(26,27)24(21-11-7-4-8-12-21)19(2)23(25)28-17-20-9-5-3-6-10-20/h3-16,19H,17H2,1-2H3/t19-/m0/s1
InChIKeySFQRZDPAPKFUMJ-IBGZPJMESA-N
XLogP4.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892780
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 11003739
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50892781
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
ethyl 2-[N-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)anilino]propanoate
CID 71565239
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891983

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate?
The IUPAC name of benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate (CID 142742404) is benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate.
What is the SMILES notation for benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate?
The canonical SMILES for benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate is Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H](C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate?
The InChIKey is SFQRZDPAPKFUMJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23NO4S/c1-18-13-15-22(16-14-18)29(26,27)24(21-11-7-4-8-12-21)19(2)23(25)28-17-20-9-5-3-6-10-20/h3-16,19H,17H2,1-2H3/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate?
benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate has a molecular weight of 409.51 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate is sourced from PubChem (CID 142742404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).