tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate

C17H27NO4S — CID 3390799

IUPACtert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate
SMILESCc1cccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C17H27NO4S/c1-13-9-8-10-14(11-13)23(20,21)18(16(2,3)4)12-15(19)22-17(5,6)7/h8-11H,12H2,1-7H3
InChIKeyMTNVXSYMEGVUQO-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate

tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate (PubChem CID 3390799) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate
PubChem CID3390799
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Nametert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate
SMILESCc1cccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C17H27NO4S/c1-13-9-8-10-14(11-13)23(20,21)18(16(2,3)4)12-15(19)22-17(5,6)7/h8-11H,12H2,1-7H3
InChIKeyMTNVXSYMEGVUQO-UHFFFAOYSA-N
XLogP3.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3690231
tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate
CID 4658727
2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid
CID 79268636
[bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57109374
tert-butyl 3-methylbenzenesulfonate
CID 22436753
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate
CID 59593408
tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate
CID 67189391
tert-butyl 3-(3-methylphenyl)sulfinylpropanoate
CID 116662502
tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate
CID 155797186
N-(2-aminoethyl)-N,3-dimethylbenzenesulfonamide
CID 28707580
tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate
CID 3787664
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 79667869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate (CID 3390799) is tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate is Cc1cccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate?
The InChIKey is MTNVXSYMEGVUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-13-9-8-10-14(11-13)23(20,21)18(16(2,3)4)12-15(19)22-17(5,6)7/h8-11H,12H2,1-7H3.
What are the key properties of tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate?
tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate has a molecular weight of 341.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 3390799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).