[2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate

C19H31FN4O4S — CID 155556339

IUPAC[2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate
SMILESCCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C19H31FN4O4S/c1-2-3-4-5-6-7-10-23-11-13-24(14-12-23)19(25)22-16-8-9-18(17(20)15-16)28-29(21,26)27/h8-9,15H,2-7,10-14H2,1H3,(H,22,25)(H2,21,26,27)
InChIKeyZVQNRDBEBIVPNE-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.92
Rot. Bonds10

About [2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate

[2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate (PubChem CID 155556339) has the molecular formula C19H31FN4O4S and a molecular weight of 430.55 g/mol. Its IUPAC name is [2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate.

Molecular Properties

Compound Name[2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate
PubChem CID155556339
Molecular FormulaC19H31FN4O4S
Molecular Weight430.55 g/mol
Exact Mass430.21
IUPAC Name[2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate
SMILESCCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C19H31FN4O4S/c1-2-3-4-5-6-7-10-23-11-13-24(14-12-23)19(25)22-16-8-9-18(17(20)15-16)28-29(21,26)27/h8-9,15H,2-7,10-14H2,1H3,(H,22,25)(H2,21,26,27)
InChIKeyZVQNRDBEBIVPNE-UHFFFAOYSA-N
XLogP2.92
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate?
The IUPAC name of [2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate (CID 155556339) is [2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate.
What is the SMILES notation for [2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate?
The canonical SMILES for [2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate is CCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)c(F)c2)CC1.
What is the InChIKey of [2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate?
The InChIKey is ZVQNRDBEBIVPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O4S/c1-2-3-4-5-6-7-10-23-11-13-24(14-12-23)19(25)22-16-8-9-18(17(20)15-16)28-29(21,26)27/h8-9,15H,2-7,10-14H2,1H3,(H,22,25)(H2,21,26,27).
What are the key properties of [2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate?
[2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate has a molecular weight of 430.55 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[(4-octylpiperazine-1-carbonyl)amino]phenyl] sulfamate is sourced from PubChem (CID 155556339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).