tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate

C17H21NO4S — CID 3787664

IUPACtert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate
SMILESCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C17H21NO4S/c1-17(2,3)22-16(19)12-18(4)23(20,21)15-11-7-9-13-8-5-6-10-14(13)15/h5-11H,12H2,1-4H3
InChIKeySQTMXSXUUYNBJL-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate

tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate (PubChem CID 3787664) has the molecular formula C17H21NO4S and a molecular weight of 335.42 g/mol. Its IUPAC name is tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate
PubChem CID3787664
Molecular FormulaC17H21NO4S
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Nametert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate
SMILESCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C17H21NO4S/c1-17(2,3)22-16(19)12-18(4)23(20,21)15-11-7-9-13-8-5-6-10-14(13)15/h5-11H,12H2,1-4H3
InChIKeySQTMXSXUUYNBJL-UHFFFAOYSA-N
XLogP2.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(naphthalene-1-sulfonamido)acetate
CID 4991116
Ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate
CID 3852706
N-[(4-fluoro-1-naphthyl)sulfonyl]-N-methylglycine
CID 847773
2-(N-methylnaphthalene-2-sulfonamido)acetic acid
CID 362746
N-ethyl-N-(naphthalen-2-ylsulfonyl)glycine
CID 974015
2-[(4-Fluoronaphthalen-1-yl)sulfonyl-methylamino]acetate
CID 6949735
N-(1-Naphthylsulfonyl)glycine
CID 853351
Methyl 2-[methyl-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 81626116
2-[(1-Fluoronaphthalen-2-yl)sulfonyl-propylamino]acetic acid
CID 121977900
2-(Naphthalen-1-ylsulfonylamino)acetate
CID 4135349
Methyl 2-methyl-2-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propanoate
CID 11950217
Ethyl 2-(naphthalen-2-ylsulfonylamino)acetate
CID 14030404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate (CID 3787664) is tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate is CN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate?
The InChIKey is SQTMXSXUUYNBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-17(2,3)22-16(19)12-18(4)23(20,21)15-11-7-9-13-8-5-6-10-14(13)15/h5-11H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate?
tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate has a molecular weight of 335.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate is sourced from PubChem (CID 3787664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).