N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide

C26H27N3O6S — CID 10118309

IUPACN-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)C(CCCCNC(=O)c2nccc3ccccc23)C(=O)NO)cc1
InChIInChI=1S/C26H27N3O6S/c1-2-3-18-35-20-11-13-21(14-12-20)36(33,34)23(25(30)29-32)10-6-7-16-28-26(31)24-22-9-5-4-8-19(22)15-17-27-24/h4-5,8-9,11-15,17,23,32H,6-7,10,16,18H2,1H3,(H,28,31)(H,29,30)
InChIKeyBKAMRTXLCUDISB-UHFFFAOYSA-N
MW509.58 g/mol
LogP2.88
Rot. Bonds11

About N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide

N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide (PubChem CID 10118309) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide
PubChem CID10118309
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC NameN-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)C(CCCCNC(=O)c2nccc3ccccc23)C(=O)NO)cc1
InChIInChI=1S/C26H27N3O6S/c1-2-3-18-35-20-11-13-21(14-12-20)36(33,34)23(25(30)29-32)10-6-7-16-28-26(31)24-22-9-5-4-8-19(22)15-17-27-24/h4-5,8-9,11-15,17,23,32H,6-7,10,16,18H2,1H3,(H,28,31)(H,29,30)
InChIKeyBKAMRTXLCUDISB-UHFFFAOYSA-N
XLogP2.88
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide (CID 10118309) is N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide is CC#CCOc1ccc(S(=O)(=O)C(CCCCNC(=O)c2nccc3ccccc23)C(=O)NO)cc1.
What is the InChIKey of N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide?
The InChIKey is BKAMRTXLCUDISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-2-3-18-35-20-11-13-21(14-12-20)36(33,34)23(25(30)29-32)10-6-7-16-28-26(31)24-22-9-5-4-8-19(22)15-17-27-24/h4-5,8-9,11-15,17,23,32H,6-7,10,16,18H2,1H3,(H,28,31)(H,29,30).
What are the key properties of N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide?
N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 2.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 10118309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).