N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide

C18H15ClN2O6S2 — CID 58088875

IUPACN-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide
SMILES[2H]c1c2c(c([2H])c(C([2H])([2H])C(=O)c3sccc3S(=O)(=O)N([2H])c3onc(C)c3Cl)c1C([2H])([2H])[2H])OC([2H])O2
InChIInChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3/i1D3,5D,6D2,7D,8D/hD
InChIKeyPHWXUGHIIBDVKD-NDRGDYDQSA-N
MW463.97 g/mol
LogP3.96
Rot. Bonds7

About N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide

N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide (PubChem CID 58088875) has the molecular formula C18H15ClN2O6S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide
PubChem CID58088875
Molecular FormulaC18H15ClN2O6S2
Molecular Weight463.97 g/mol
Exact Mass463.06
IUPAC NameN-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide
SMILES[2H]c1c2c(c([2H])c(C([2H])([2H])C(=O)c3sccc3S(=O)(=O)N([2H])c3onc(C)c3Cl)c1C([2H])([2H])[2H])OC([2H])O2
InChIInChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3/i1D3,5D,6D2,7D,8D/hD
InChIKeyPHWXUGHIIBDVKD-NDRGDYDQSA-N
XLogP3.96
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide?
The IUPAC name of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide (CID 58088875) is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide is [2H]c1c2c(c([2H])c(C([2H])([2H])C(=O)c3sccc3S(=O)(=O)N([2H])c3onc(C)c3Cl)c1C([2H])([2H])[2H])OC([2H])O2.
What is the InChIKey of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide?
The InChIKey is PHWXUGHIIBDVKD-NDRGDYDQSA-N. The full InChI is InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3/i1D3,5D,6D2,7D,8D/hD.
What are the key properties of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide?
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide has a molecular weight of 463.97 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-N-deuterio-2-[2,2-dideuterio-2-[2,4,7-trideuterio-6-(trideuteriomethyl)-1,3-benzodioxol-5-yl]acetyl]thiophene-3-sulfonamide is sourced from PubChem (CID 58088875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).