tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate

C14H21Br2NO4S2 — CID 3390802

IUPACtert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(C(C)(C)C)S(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H21Br2NO4S2/c1-13(2,3)17(8-10(18)21-14(4,5)6)23(19,20)11-7-9(15)12(16)22-11/h7H,8H2,1-6H3
InChIKeyIKFXYGTWVXBIOX-UHFFFAOYSA-N
MW491.27 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate

tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate (PubChem CID 3390802) has the molecular formula C14H21Br2NO4S2 and a molecular weight of 491.27 g/mol. Its IUPAC name is tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
PubChem CID3390802
Molecular FormulaC14H21Br2NO4S2
Molecular Weight491.27 g/mol
Exact Mass488.93
IUPAC Nametert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(C(C)(C)C)S(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H21Br2NO4S2/c1-13(2,3)17(8-10(18)21-14(4,5)6)23(19,20)11-7-9(15)12(16)22-11/h7H,8H2,1-6H3
InChIKeyIKFXYGTWVXBIOX-UHFFFAOYSA-N
XLogP4.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.27
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[(4,5-dibromothiophen-2-yl)sulfonyl-methylamino]acetate
CID 3706981
4-(5-Bromothiophen-2-yl)sulfonyl-3,3-dimethylmorpholin-2-one
CID 24316188
Methyl 2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 25556607
Methyl 2-[(5-bromothiophen-2-yl)sulfonyl-(2-ethylbutyl)amino]acetate
CID 40155523
Methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate
CID 43406475
Methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]acetate
CID 43406488
Ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate
CID 51891956
Methyl 2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetate
CID 52175459
Tert-butyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate
CID 53328861
Tert-butyl 2-[(5-bromothiophen-2-yl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 53329027
2-[(2,5-Dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid
CID 54900321
Ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate
CID 54900381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate (CID 3390802) is tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate is CC(C)(C)OC(=O)CN(C(C)(C)C)S(=O)(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate?
The InChIKey is IKFXYGTWVXBIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br2NO4S2/c1-13(2,3)17(8-10(18)21-14(4,5)6)23(19,20)11-7-9(15)12(16)22-11/h7H,8H2,1-6H3.
What are the key properties of tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate?
tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate has a molecular weight of 491.27 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate is sourced from PubChem (CID 3390802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).