tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate

C21H20Cl2N2O5S2 — CID 59334997

IUPACtert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2scc(C(N)=O)c2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H20Cl2N2O5S2/c1-21(2,3)30-19(26)10-25(32(28,29)15-7-12(22)6-13(23)8-15)14-4-5-18-16(9-14)17(11-31-18)20(24)27/h4-9,11H,10H2,1-3H3,(H2,24,27)
InChIKeyABPWRXCQCSLHDN-UHFFFAOYSA-N
MW515.44 g/mol
LogP4.84
Rot. Bonds6

About tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate

tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 59334997) has the molecular formula C21H20Cl2N2O5S2 and a molecular weight of 515.44 g/mol. Its IUPAC name is tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID59334997
Molecular FormulaC21H20Cl2N2O5S2
Molecular Weight515.44 g/mol
Exact Mass514.02
IUPAC Nametert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2scc(C(N)=O)c2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H20Cl2N2O5S2/c1-21(2,3)30-19(26)10-25(32(28,29)15-7-12(22)6-13(23)8-15)14-4-5-18-16(9-14)17(11-31-18)20(24)27/h4-9,11H,10H2,1-3H3,(H2,24,27)
InChIKeyABPWRXCQCSLHDN-UHFFFAOYSA-N
XLogP4.84
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
CID 58496882
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496937
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate
CID 58496869
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
CID 58496812
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron
CID 145476753
tert-butyl 2-[[1-[6-[(2-amino-2-methylpropyl)amino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59276923
tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334910
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
CID 91011559
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate
CID 59277293
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496919
tert-butyl 2-[[1-(5-acetylthiophen-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59277345
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylimidazol-2-yl)-2,3-dihydroindol-5-yl]amino]acetate
CID 59277138

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 59334997) is tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate is CC(C)(C)OC(=O)CN(c1ccc2scc(C(N)=O)c2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is ABPWRXCQCSLHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O5S2/c1-21(2,3)30-19(26)10-25(32(28,29)15-7-12(22)6-13(23)8-15)14-4-5-18-16(9-14)17(11-31-18)20(24)27/h4-9,11H,10H2,1-3H3,(H2,24,27).
What are the key properties of tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 515.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 59334997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).