benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate

C22H22N2O4S — CID 168865638

IUPACbenzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCc1ccccc1S(=O)(=O)N(N)C(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-17-10-8-9-15-20(17)29(26,27)24(23)21(19-13-6-3-7-14-19)22(25)28-16-18-11-4-2-5-12-18/h2-15,21H,16,23H2,1H3
InChIKeyDCCMSTLYMAZGBV-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.34
Rot. Bonds7

About benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate

benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate (PubChem CID 168865638) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Namebenzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate
PubChem CID168865638
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namebenzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate
SMILESCc1ccccc1S(=O)(=O)N(N)C(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-17-10-8-9-15-20(17)29(26,27)24(23)21(19-13-6-3-7-14-19)22(25)28-16-18-11-4-2-5-12-18/h2-15,21H,16,23H2,1H3
InChIKeyDCCMSTLYMAZGBV-UHFFFAOYSA-N
XLogP3.34
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate
CID 101158906
benzyl 2-bromo-2-(2-methylphenyl)acetate
CID 23250619
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
benzyl 2-phenyl-2-propoxyacetate
CID 57015298
benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate
CID 135023630
5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate
CID 125498068
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene
CID 174490368
3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate
CID 174390135
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate?
The IUPAC name of benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate (CID 168865638) is benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate is Cc1ccccc1S(=O)(=O)N(N)C(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate?
The InChIKey is DCCMSTLYMAZGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-17-10-8-9-15-20(17)29(26,27)24(23)21(19-13-6-3-7-14-19)22(25)28-16-18-11-4-2-5-12-18/h2-15,21H,16,23H2,1H3.
What are the key properties of benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate?
benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate has a molecular weight of 410.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 168865638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).