naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride

C29H37ClN2O4S2 — CID 162176486

IUPACnaphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride
SMILESCCCCCCCCS(=O)(=O)Cl.CS(=O)(=O)Nc1cccc2ccccc12.Nc1cccc2ccccc12
InChIInChI=1S/C11H11NO2S.C10H9N.C8H17ClO2S/c1-15(13,14)12-11-8-4-6-9-5-2-3-7-10(9)11;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-3-4-5-6-7-8-12(9,10)11/h2-8,12H,1H3;1-7H,11H2;2-8H2,1H3
InChIKeyZOLQXICPWMHWNJ-UHFFFAOYSA-N
MW577.21 g/mol
LogP7.55
Rot. Bonds9

About naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride

naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride (PubChem CID 162176486) has the molecular formula C29H37ClN2O4S2 and a molecular weight of 577.21 g/mol. Its IUPAC name is naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride.

Molecular Properties

Compound Namenaphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride
PubChem CID162176486
Molecular FormulaC29H37ClN2O4S2
Molecular Weight577.21 g/mol
Exact Mass576.19
IUPAC Namenaphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride
SMILESCCCCCCCCS(=O)(=O)Cl.CS(=O)(=O)Nc1cccc2ccccc12.Nc1cccc2ccccc12
InChIInChI=1S/C11H11NO2S.C10H9N.C8H17ClO2S/c1-15(13,14)12-11-8-4-6-9-5-2-3-7-10(9)11;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-3-4-5-6-7-8-12(9,10)11/h2-8,12H,1H3;1-7H,11H2;2-8H2,1H3
InChIKeyZOLQXICPWMHWNJ-UHFFFAOYSA-N
XLogP7.55
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.21
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride?
The IUPAC name of naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride (CID 162176486) is naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride.
What is the SMILES notation for naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride?
The canonical SMILES for naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride is CCCCCCCCS(=O)(=O)Cl.CS(=O)(=O)Nc1cccc2ccccc12.Nc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride?
The InChIKey is ZOLQXICPWMHWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S.C10H9N.C8H17ClO2S/c1-15(13,14)12-11-8-4-6-9-5-2-3-7-10(9)11;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-3-4-5-6-7-8-12(9,10)11/h2-8,12H,1H3;1-7H,11H2;2-8H2,1H3.
What are the key properties of naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride?
naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride has a molecular weight of 577.21 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-amine;N-naphthalen-1-ylmethanesulfonamide;octane-1-sulfonyl chloride is sourced from PubChem (CID 162176486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).