tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate

C15H21NO6S — CID 54356307

IUPACtert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate
SMILESCOc1ccc(S(=O)(=O)N(CC=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO6S/c1-15(2,3)22-14(18)11-16(9-10-17)23(19,20)13-7-5-12(21-4)6-8-13/h5-8,10H,9,11H2,1-4H3
InChIKeyUJIJCLIYEQNZIL-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.23
Rot. Bonds7

About tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate

tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate (PubChem CID 54356307) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate
PubChem CID54356307
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Nametert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate
SMILESCOc1ccc(S(=O)(=O)N(CC=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO6S/c1-15(2,3)22-14(18)11-16(9-10-17)23(19,20)13-7-5-12(21-4)6-8-13/h5-8,10H,9,11H2,1-4H3
InChIKeyUJIJCLIYEQNZIL-UHFFFAOYSA-N
XLogP1.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
CID 118867024
2-[[4-(4-iodophenoxy)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
CID 143893974
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862
tert-butyl 2-[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetate
CID 100984414
tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate
CID 139895016
4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid
CID 70063539
2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)acetamide
CID 32510686
tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate
CID 10597997
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
CID 101372665
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-methylacetamide
CID 55327246
tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3690231

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate (CID 54356307) is tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate is COc1ccc(S(=O)(=O)N(CC=O)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate?
The InChIKey is UJIJCLIYEQNZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-15(2,3)22-14(18)11-16(9-10-17)23(19,20)13-7-5-12(21-4)6-8-13/h5-8,10H,9,11H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate?
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate has a molecular weight of 343.40 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate is sourced from PubChem (CID 54356307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).