2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid

C10H13Cl2NO4S2 — CID 79269352

IUPAC2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C10H13Cl2NO4S2/c1-10(2,3)13(5-8(14)15)19(16,17)6-4-7(11)18-9(6)12/h4H,5H2,1-3H3,(H,14,15)
InChIKeyZGVCHEXWJLEODL-UHFFFAOYSA-N
MW346.26 g/mol
LogP2.93
Rot. Bonds4

About 2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid

2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid (PubChem CID 79269352) has the molecular formula C10H13Cl2NO4S2 and a molecular weight of 346.26 g/mol. Its IUPAC name is 2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid
PubChem CID79269352
Molecular FormulaC10H13Cl2NO4S2
Molecular Weight346.26 g/mol
Exact Mass344.97
IUPAC Name2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C10H13Cl2NO4S2/c1-10(2,3)13(5-8(14)15)19(16,17)6-4-7(11)18-9(6)12/h4H,5H2,1-3H3,(H,14,15)
InChIKeyZGVCHEXWJLEODL-UHFFFAOYSA-N
XLogP2.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[tert-butyl-(2,4,6-trichlorophenyl)sulfonylamino]acetic acid
CID 79262274
2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid
CID 79268453
2,5-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylthiophene-3-sulfonamide
CID 113351327
3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid
CID 64701142
2,5-dichloro-N-(1-chloropropan-2-yl)-N-methylthiophene-3-sulfonamide
CID 104556518
2-[tert-butyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetic acid
CID 79262493
4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-2,2-dimethylbutanoic acid
CID 114285508
2-[tert-butyl(propan-2-ylsulfonyl)amino]acetic acid
CID 79268548
N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide
CID 80670842
2,5-dichlorothiophene-3-sulfonic acid;hydrofluoride
CID 174560905
2,5-dichloro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)thiophene-3-sulfonamide
CID 113317287
4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid
CID 66246843

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid (CID 79269352) is 2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid is CC(C)(C)N(CC(=O)O)S(=O)(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid?
The InChIKey is ZGVCHEXWJLEODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NO4S2/c1-10(2,3)13(5-8(14)15)19(16,17)6-4-7(11)18-9(6)12/h4H,5H2,1-3H3,(H,14,15).
What are the key properties of 2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid?
2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid has a molecular weight of 346.26 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(2,5-dichlorothiophen-3-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 79269352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).