tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate

C18H29NO6S — CID 3690231

IUPACtert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C(C)(C)C)cc1OC
InChIInChI=1S/C18H29NO6S/c1-17(2,3)19(12-16(20)25-18(4,5)6)26(21,22)13-9-10-14(23-7)15(11-13)24-8/h9-11H,12H2,1-8H3
InChIKeyUNKKGOIUYRTHMD-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.83
Rot. Bonds6

About tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate

tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate (PubChem CID 3690231) has the molecular formula C18H29NO6S and a molecular weight of 387.50 g/mol. Its IUPAC name is tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
PubChem CID3690231
Molecular FormulaC18H29NO6S
Molecular Weight387.50 g/mol
Exact Mass387.17
IUPAC Nametert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C(C)(C)C)cc1OC
InChIInChI=1S/C18H29NO6S/c1-17(2,3)19(12-16(20)25-18(4,5)6)26(21,22)13-9-10-14(23-7)15(11-13)24-8/h9-11H,12H2,1-8H3
InChIKeyUNKKGOIUYRTHMD-UHFFFAOYSA-N
XLogP2.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[tert-butyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetic acid
CID 79262493
2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid
CID 79262278
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62817824
2-[cyclopropyl-(3,4-dimethoxyphenyl)sulfonylamino]acetic acid
CID 60829007
tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 177247072
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate
CID 54356307
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 7414153
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
CID 6957292
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100767629
methyl 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetate
CID 1311116
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(4-methoxyphenyl)-N-methylacetamide
CID 100794488
N-tert-butyl-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 3608419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate (CID 3690231) is tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate is COc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The InChIKey is UNKKGOIUYRTHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6S/c1-17(2,3)19(12-16(20)25-18(4,5)6)26(21,22)13-9-10-14(23-7)15(11-13)24-8/h9-11H,12H2,1-8H3.
What are the key properties of tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate?
tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate has a molecular weight of 387.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate is sourced from PubChem (CID 3690231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).