4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide

C27H27N3O5S — CID 10278934

IUPAC4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)C)cccc23)cc1
InChIInChI=1S/C27H27N3O5S/c1-18(2)22-10-7-11-23-25(22)28-16-24(27(31)29-32)26(23)30(17-19-8-5-4-6-9-19)36(33,34)21-14-12-20(35-3)13-15-21/h4-16,18,32H,17H2,1-3H3,(H,29,31)
InChIKeyJMTSRJRSBJJBGP-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.88
Rot. Bonds8

About 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide

4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide (PubChem CID 10278934) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide
PubChem CID10278934
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)C)cccc23)cc1
InChIInChI=1S/C27H27N3O5S/c1-18(2)22-10-7-11-23-25(22)28-16-24(27(31)29-32)26(23)30(17-19-8-5-4-6-9-19)36(33,34)21-14-12-20(35-3)13-15-21/h4-16,18,32H,17H2,1-3H3,(H,29,31)
InChIKeyJMTSRJRSBJJBGP-UHFFFAOYSA-N
XLogP4.88
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide?
The IUPAC name of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide (CID 10278934) is 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide.
What is the SMILES notation for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide?
The canonical SMILES for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)C)cccc23)cc1.
What is the InChIKey of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide?
The InChIKey is JMTSRJRSBJJBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-18(2)22-10-7-11-23-25(22)28-16-24(27(31)29-32)26(23)30(17-19-8-5-4-6-9-19)36(33,34)21-14-12-20(35-3)13-15-21/h4-16,18,32H,17H2,1-3H3,(H,29,31).
What are the key properties of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide?
4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-8-propan-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 10278934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).