benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate

C23H24N2O4S — CID 70157814

IUPACbenzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
SMILESCc1ccc(Nc2ccc(S(=O)(=O)N[C@H](C)C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H24N2O4S/c1-17-8-10-20(11-9-17)24-21-12-14-22(15-13-21)30(27,28)25-18(2)23(26)29-16-19-6-4-3-5-7-19/h3-15,18,24-25H,16H2,1-2H3/t18-/m1/s1
InChIKeyVSGADFDOWYPFGD-GOSISDBHSA-N
MW424.52 g/mol
LogP4.15
Rot. Bonds8

About benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate

benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate (PubChem CID 70157814) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
PubChem CID70157814
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namebenzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
SMILESCc1ccc(Nc2ccc(S(=O)(=O)N[C@H](C)C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H24N2O4S/c1-17-8-10-20(11-9-17)24-21-12-14-22(15-13-21)30(27,28)25-18(2)23(26)29-16-19-6-4-3-5-7-19/h3-15,18,24-25H,16H2,1-2H3/t18-/m1/s1
InChIKeyVSGADFDOWYPFGD-GOSISDBHSA-N
XLogP4.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
CID 8843545
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 42902975
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24562672
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
2-[(4-methylphenyl)sulfonylamino]-N-phenylpropanamide
CID 5205930
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222
benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
CID 55350464

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate?
The IUPAC name of benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate (CID 70157814) is benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate?
The canonical SMILES for benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate is Cc1ccc(Nc2ccc(S(=O)(=O)N[C@H](C)C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate?
The InChIKey is VSGADFDOWYPFGD-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-17-8-10-20(11-9-17)24-21-12-14-22(15-13-21)30(27,28)25-18(2)23(26)29-16-19-6-4-3-5-7-19/h3-15,18,24-25H,16H2,1-2H3/t18-/m1/s1.
What are the key properties of benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate?
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate has a molecular weight of 424.52 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 70157814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).