benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate

C22H21NO4S — CID 4043289

IUPACbenzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21NO4S/c1-17-12-14-20(15-13-17)28(25,26)23-16-21(24)27-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22-23H,16H2,1H3
InChIKeyZMTWPGRWULXMQR-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.61
Rot. Bonds7

About benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate

benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 4043289) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebenzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID4043289
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Namebenzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21NO4S/c1-17-12-14-20(15-13-17)28(25,26)23-16-21(24)27-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22-23H,16H2,1H3
InChIKeyZMTWPGRWULXMQR-UHFFFAOYSA-N
XLogP3.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzhydryl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 4017007
[(1R)-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061289
[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41331100
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3282092
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
(2-methoxyphenyl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 110670993
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55317040
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 41313327
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617584
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41331010
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925115
propan-2-yl 2-[(4-iodophenyl)sulfonylamino]acetate
CID 4685116

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate (CID 4043289) is benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is ZMTWPGRWULXMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-17-12-14-20(15-13-17)28(25,26)23-16-21(24)27-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22-23H,16H2,1H3.
What are the key properties of benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate?
benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 395.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 4043289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).