N-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide

C27H30N2O5S2 — CID 23017974

IUPACN-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide
SMILESCC(=O)N(O)C(C=C1CCSCC1)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIInChI=1S/C27H30N2O5S2/c1-19-15-22(26-5-3-4-6-27(26)28-19)17-34-24-7-9-25(10-8-24)36(32,33)18-23(29(31)20(2)30)16-21-11-13-35-14-12-21/h3-10,15-16,23,31H,11-14,17-18H2,1-2H3
InChIKeyKIGHRUPYRHKIIQ-UHFFFAOYSA-N
MW526.68 g/mol
LogP4.96
Rot. Bonds8

About N-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide

N-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide (PubChem CID 23017974) has the molecular formula C27H30N2O5S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide
PubChem CID23017974
Molecular FormulaC27H30N2O5S2
Molecular Weight526.68 g/mol
Exact Mass526.16
IUPAC NameN-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide
SMILESCC(=O)N(O)C(C=C1CCSCC1)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIInChI=1S/C27H30N2O5S2/c1-19-15-22(26-5-3-4-6-27(26)28-19)17-34-24-7-9-25(10-8-24)36(32,33)18-23(29(31)20(2)30)16-21-11-13-35-14-12-21/h3-10,15-16,23,31H,11-14,17-18H2,1-2H3
InChIKeyKIGHRUPYRHKIIQ-UHFFFAOYSA-N
XLogP4.96
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide?
The IUPAC name of N-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide (CID 23017974) is N-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide.
What is the SMILES notation for N-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide?
The canonical SMILES for N-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide is CC(=O)N(O)C(C=C1CCSCC1)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1.
What is the InChIKey of N-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide?
The InChIKey is KIGHRUPYRHKIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S2/c1-19-15-22(26-5-3-4-6-27(26)28-19)17-34-24-7-9-25(10-8-24)36(32,33)18-23(29(31)20(2)30)16-21-11-13-35-14-12-21/h3-10,15-16,23,31H,11-14,17-18H2,1-2H3.
What are the key properties of N-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide?
N-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide has a molecular weight of 526.68 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[1-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonyl-3-(thian-4-ylidene)propan-2-yl]acetamide is sourced from PubChem (CID 23017974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).