benzyl 2-[(3-methylphenyl)sulfonylamino]acetate

C16H17NO4S — CID 3735123

IUPACbenzyl 2-[(3-methylphenyl)sulfonylamino]acetate
SMILESCc1cccc(S(=O)(=O)NCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H17NO4S/c1-13-6-5-9-15(10-13)22(19,20)17-11-16(18)21-12-14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3
InChIKeyCZWIVHICIAEUTO-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.02
Rot. Bonds6

About benzyl 2-[(3-methylphenyl)sulfonylamino]acetate

benzyl 2-[(3-methylphenyl)sulfonylamino]acetate (PubChem CID 3735123) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is benzyl 2-[(3-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3-methylphenyl)sulfonylamino]acetate
PubChem CID3735123
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namebenzyl 2-[(3-methylphenyl)sulfonylamino]acetate
SMILESCc1cccc(S(=O)(=O)NCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H17NO4S/c1-13-6-5-9-15(10-13)22(19,20)17-11-16(18)21-12-14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3
InChIKeyCZWIVHICIAEUTO-UHFFFAOYSA-N
XLogP2.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylphenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061287
(3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839574
3-methyl-N-(2-oxopropyl)benzenesulfonamide
CID 64994475
ethyl 2-[(3-hydroxyphenyl)sulfonylamino]acetate
CID 81258635
benzyl 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]acetate
CID 31068036
benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120096
(4-methylphenyl)methyl 2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetate
CID 7847537
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076
(3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 42981634
benzyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]acetate
CID 24643715
(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961661
benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
CID 26878180

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-methylphenyl)sulfonylamino]acetate?
The IUPAC name of benzyl 2-[(3-methylphenyl)sulfonylamino]acetate (CID 3735123) is benzyl 2-[(3-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for benzyl 2-[(3-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for benzyl 2-[(3-methylphenyl)sulfonylamino]acetate is Cc1cccc(S(=O)(=O)NCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[(3-methylphenyl)sulfonylamino]acetate?
The InChIKey is CZWIVHICIAEUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-13-6-5-9-15(10-13)22(19,20)17-11-16(18)21-12-14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3.
What are the key properties of benzyl 2-[(3-methylphenyl)sulfonylamino]acetate?
benzyl 2-[(3-methylphenyl)sulfonylamino]acetate has a molecular weight of 319.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 3735123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).