8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide

C30H26N4O5S — CID 10144091

IUPAC8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(Cc4ccccc4)cccc23)cc1
InChIInChI=1S/C30H26N4O5S/c1-39-24-12-14-25(15-13-24)40(37,38)34(20-22-9-6-16-31-18-22)29-26-11-5-10-23(17-21-7-3-2-4-8-21)28(26)32-19-27(29)30(35)33-36/h2-16,18-19,36H,17,20H2,1H3,(H,33,35)
InChIKeyKGVROUUAKSRCEI-UHFFFAOYSA-N
MW554.63 g/mol
LogP4.74
Rot. Bonds9

About 8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide

8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide (PubChem CID 10144091) has the molecular formula C30H26N4O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is 8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide.

Molecular Properties

Compound Name8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide
PubChem CID10144091
Molecular FormulaC30H26N4O5S
Molecular Weight554.63 g/mol
Exact Mass554.16
IUPAC Name8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(Cc4ccccc4)cccc23)cc1
InChIInChI=1S/C30H26N4O5S/c1-39-24-12-14-25(15-13-24)40(37,38)34(20-22-9-6-16-31-18-22)29-26-11-5-10-23(17-21-7-3-2-4-8-21)28(26)32-19-27(29)30(35)33-36/h2-16,18-19,36H,17,20H2,1H3,(H,33,35)
InChIKeyKGVROUUAKSRCEI-UHFFFAOYSA-N
XLogP4.74
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide?
The IUPAC name of 8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide (CID 10144091) is 8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide.
What is the SMILES notation for 8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide?
The canonical SMILES for 8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(Cc4ccccc4)cccc23)cc1.
What is the InChIKey of 8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide?
The InChIKey is KGVROUUAKSRCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5S/c1-39-24-12-14-25(15-13-24)40(37,38)34(20-22-9-6-16-31-18-22)29-26-11-5-10-23(17-21-7-3-2-4-8-21)28(26)32-19-27(29)30(35)33-36/h2-16,18-19,36H,17,20H2,1H3,(H,33,35).
What are the key properties of 8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide?
8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide is sourced from PubChem (CID 10144091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).