8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C20H30FN3O6S — CID 11259687

IUPAC8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESNS(=O)(=O)CCCCN1CC[C@@H](CNC(=O)c2cc(F)cc3c2OCCCO3)[C@H](O)C1
InChIInChI=1S/C20H30FN3O6S/c21-15-10-16(19-18(11-15)29-7-3-8-30-19)20(26)23-12-14-4-6-24(13-17(14)25)5-1-2-9-31(22,27)28/h10-11,14,17,25H,1-9,12-13H2,(H,23,26)(H2,22,27,28)/t14-,17+/m0/s1
InChIKeyVACDNIFSUKMWRE-WMLDXEAASA-N
MW459.54 g/mol
LogP0.47
Rot. Bonds8

About 8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 11259687) has the molecular formula C20H30FN3O6S and a molecular weight of 459.54 g/mol. Its IUPAC name is 8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID11259687
Molecular FormulaC20H30FN3O6S
Molecular Weight459.54 g/mol
Exact Mass459.18
IUPAC Name8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESNS(=O)(=O)CCCCN1CC[C@@H](CNC(=O)c2cc(F)cc3c2OCCCO3)[C@H](O)C1
InChIInChI=1S/C20H30FN3O6S/c21-15-10-16(19-18(11-15)29-7-3-8-30-19)20(26)23-12-14-4-6-24(13-17(14)25)5-1-2-9-31(22,27)28/h10-11,14,17,25H,1-9,12-13H2,(H,23,26)(H2,22,27,28)/t14-,17+/m0/s1
InChIKeyVACDNIFSUKMWRE-WMLDXEAASA-N
XLogP0.47
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of 8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 11259687) is 8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for 8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for 8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is NS(=O)(=O)CCCCN1CC[C@@H](CNC(=O)c2cc(F)cc3c2OCCCO3)[C@H](O)C1.
What is the InChIKey of 8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is VACDNIFSUKMWRE-WMLDXEAASA-N. The full InChI is InChI=1S/C20H30FN3O6S/c21-15-10-16(19-18(11-15)29-7-3-8-30-19)20(26)23-12-14-4-6-24(13-17(14)25)5-1-2-9-31(22,27)28/h10-11,14,17,25H,1-9,12-13H2,(H,23,26)(H2,22,27,28)/t14-,17+/m0/s1.
What are the key properties of 8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 11259687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).