[4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate

C24H33N3O6S2 — CID 6540269

IUPAC[4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate
SMILESCCCCCCCCCCn1c(-c2ccc(OS(N)(=O)=O)cc2)cc2ccc(OS(N)(=O)=O)cc21
InChIInChI=1S/C24H33N3O6S2/c1-2-3-4-5-6-7-8-9-16-27-23(19-10-13-21(14-11-19)32-34(25,28)29)17-20-12-15-22(18-24(20)27)33-35(26,30)31/h10-15,17-18H,2-9,16H2,1H3,(H2,25,28,29)(H2,26,30,31)
InChIKeyMXTDPQJZUVFANV-UHFFFAOYSA-N
MW523.68 g/mol
LogP4.61
Rot. Bonds14

About [4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate

[4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate (PubChem CID 6540269) has the molecular formula C24H33N3O6S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is [4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate.

Molecular Properties

Compound Name[4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate
PubChem CID6540269
Molecular FormulaC24H33N3O6S2
Molecular Weight523.68 g/mol
Exact Mass523.18
IUPAC Name[4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate
SMILESCCCCCCCCCCn1c(-c2ccc(OS(N)(=O)=O)cc2)cc2ccc(OS(N)(=O)=O)cc21
InChIInChI=1S/C24H33N3O6S2/c1-2-3-4-5-6-7-8-9-16-27-23(19-10-13-21(14-11-19)32-34(25,28)29)17-20-12-15-22(18-24(20)27)33-35(26,30)31/h10-15,17-18H,2-9,16H2,1H3,(H2,25,28,29)(H2,26,30,31)
InChIKeyMXTDPQJZUVFANV-UHFFFAOYSA-N
XLogP4.61
TPSA143.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.61
H-Bond Donors ≤ 52
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 [4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate?
The IUPAC name of [4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate (CID 6540269) is [4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate.
What is the SMILES notation for [4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate?
The canonical SMILES for [4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate is CCCCCCCCCCn1c(-c2ccc(OS(N)(=O)=O)cc2)cc2ccc(OS(N)(=O)=O)cc21.
What is the InChIKey of [4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate?
The InChIKey is MXTDPQJZUVFANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S2/c1-2-3-4-5-6-7-8-9-16-27-23(19-10-13-21(14-11-19)32-34(25,28)29)17-20-12-15-22(18-24(20)27)33-35(26,30)31/h10-15,17-18H,2-9,16H2,1H3,(H2,25,28,29)(H2,26,30,31).
What are the key properties of [4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate?
[4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate has a molecular weight of 523.68 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-decyl-6-sulfamoyloxyindol-2-yl)phenyl] sulfamate is sourced from PubChem (CID 6540269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).