N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide

C21H23ClN4O5S — CID 155242668

IUPACN-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cnc1N1CCC2(CC1)CC2)c1ccc2cc(C(O)NO)oc2c1
InChIInChI=1S/C21H23ClN4O5S/c22-14-10-16(19(23-12-14)26-7-5-21(3-4-21)6-8-26)25-32(29,30)15-2-1-13-9-18(20(27)24-28)31-17(13)11-15/h1-2,9-12,20,24-25,27-28H,3-8H2
InChIKeyLIJKCPSIYOMZRB-UHFFFAOYSA-N
MW478.96 g/mol
LogP3.63
Rot. Bonds6

About N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide (PubChem CID 155242668) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide
PubChem CID155242668
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC NameN-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cnc1N1CCC2(CC1)CC2)c1ccc2cc(C(O)NO)oc2c1
InChIInChI=1S/C21H23ClN4O5S/c22-14-10-16(19(23-12-14)26-7-5-21(3-4-21)6-8-26)25-32(29,30)15-2-1-13-9-18(20(27)24-28)31-17(13)11-15/h1-2,9-12,20,24-25,27-28H,3-8H2
InChIKeyLIJKCPSIYOMZRB-UHFFFAOYSA-N
XLogP3.63
TPSA127.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide?
The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide (CID 155242668) is N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide.
What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide?
The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide is O=S(=O)(Nc1cc(Cl)cnc1N1CCC2(CC1)CC2)c1ccc2cc(C(O)NO)oc2c1.
What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide?
The InChIKey is LIJKCPSIYOMZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c22-14-10-16(19(23-12-14)26-7-5-21(3-4-21)6-8-26)25-32(29,30)15-2-1-13-9-18(20(27)24-28)31-17(13)11-15/h1-2,9-12,20,24-25,27-28H,3-8H2.
What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide?
N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide has a molecular weight of 478.96 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-5-chloro-3-pyridinyl]-2-[hydroxy-(hydroxyamino)methyl]-1-benzofuran-6-sulfonamide is sourced from PubChem (CID 155242668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).