N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide

C27H22N4O5S2 — CID 10209314

IUPACN-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4cccs4)cccc23)cc1
InChIInChI=1S/C27H22N4O5S2/c1-36-19-9-11-20(12-10-19)38(34,35)31(17-18-5-3-13-28-15-18)26-22-7-2-6-21(24-8-4-14-37-24)25(22)29-16-23(26)27(32)30-33/h2-16,33H,17H2,1H3,(H,30,32)
InChIKeyXPLPBRFYVPFHDL-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.88
Rot. Bonds8

About N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide

N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide (PubChem CID 10209314) has the molecular formula C27H22N4O5S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide
PubChem CID10209314
Molecular FormulaC27H22N4O5S2
Molecular Weight546.63 g/mol
Exact Mass546.10
IUPAC NameN-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4cccs4)cccc23)cc1
InChIInChI=1S/C27H22N4O5S2/c1-36-19-9-11-20(12-10-19)38(34,35)31(17-18-5-3-13-28-15-18)26-22-7-2-6-21(24-8-4-14-37-24)25(22)29-16-23(26)27(32)30-33/h2-16,33H,17H2,1H3,(H,30,32)
InChIKeyXPLPBRFYVPFHDL-UHFFFAOYSA-N
XLogP4.88
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide?
The IUPAC name of N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide (CID 10209314) is N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide.
What is the SMILES notation for N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide?
The canonical SMILES for N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4cccs4)cccc23)cc1.
What is the InChIKey of N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide?
The InChIKey is XPLPBRFYVPFHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5S2/c1-36-19-9-11-20(12-10-19)38(34,35)31(17-18-5-3-13-28-15-18)26-22-7-2-6-21(24-8-4-14-37-24)25(22)29-16-23(26)27(32)30-33/h2-16,33H,17H2,1H3,(H,30,32).
What are the key properties of N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide?
N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-thiophen-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 10209314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).