N-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide

C23H29ClN4O6S — CID 155242423

IUPACN-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide
SMILESCC(C)OC1CCN(c2ncc(Cl)cc2NS(=O)(=O)c2ccc3cc(COCNO)oc3c2)CC1
InChIInChI=1S/C23H29ClN4O6S/c1-15(2)33-18-5-7-28(8-6-18)23-21(10-17(24)12-25-23)27-35(30,31)20-4-3-16-9-19(13-32-14-26-29)34-22(16)11-20/h3-4,9-12,15,18,26-27,29H,5-8,13-14H2,1-2H3
InChIKeyLKZQUSHSLNTJKU-UHFFFAOYSA-N
MW525.03 g/mol
LogP4.13
Rot. Bonds10

About N-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide

N-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide (PubChem CID 155242423) has the molecular formula C23H29ClN4O6S and a molecular weight of 525.03 g/mol. Its IUPAC name is N-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide
PubChem CID155242423
Molecular FormulaC23H29ClN4O6S
Molecular Weight525.03 g/mol
Exact Mass524.15
IUPAC NameN-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide
SMILESCC(C)OC1CCN(c2ncc(Cl)cc2NS(=O)(=O)c2ccc3cc(COCNO)oc3c2)CC1
InChIInChI=1S/C23H29ClN4O6S/c1-15(2)33-18-5-7-28(8-6-18)23-21(10-17(24)12-25-23)27-35(30,31)20-4-3-16-9-19(13-32-14-26-29)34-22(16)11-20/h3-4,9-12,15,18,26-27,29H,5-8,13-14H2,1-2H3
InChIKeyLKZQUSHSLNTJKU-UHFFFAOYSA-N
XLogP4.13
TPSA126.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide?
The IUPAC name of N-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide (CID 155242423) is N-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide?
The canonical SMILES for N-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide is CC(C)OC1CCN(c2ncc(Cl)cc2NS(=O)(=O)c2ccc3cc(COCNO)oc3c2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide?
The InChIKey is LKZQUSHSLNTJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O6S/c1-15(2)33-18-5-7-28(8-6-18)23-21(10-17(24)12-25-23)27-35(30,31)20-4-3-16-9-19(13-32-14-26-29)34-22(16)11-20/h3-4,9-12,15,18,26-27,29H,5-8,13-14H2,1-2H3.
What are the key properties of N-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide?
N-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide has a molecular weight of 525.03 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-propan-2-yloxypiperidin-1-yl)-3-pyridinyl]-2-[(hydroxyamino)methoxymethyl]-1-benzofuran-6-sulfonamide is sourced from PubChem (CID 155242423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).