(11-sulfosulfanylundecanoylamino)benzene

C17H27NO4S2 — CID 134881745

IUPAC(11-sulfosulfanylundecanoylamino)benzene
SMILESO=C(CCCCCCCCCCSS(=O)(=O)O)Nc1ccccc1
InChIInChI=1S/C17H27NO4S2/c19-17(18-16-12-8-7-9-13-16)14-10-5-3-1-2-4-6-11-15-23-24(20,21)22/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)(H,20,21,22)
InChIKeyPBDITIONBYOPMK-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.67
Rot. Bonds13

About (11-sulfosulfanylundecanoylamino)benzene

(11-sulfosulfanylundecanoylamino)benzene (PubChem CID 134881745) has the molecular formula C17H27NO4S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (11-sulfosulfanylundecanoylamino)benzene.

Molecular Properties

Compound Name(11-sulfosulfanylundecanoylamino)benzene
PubChem CID134881745
Molecular FormulaC17H27NO4S2
Molecular Weight373.54 g/mol
Exact Mass373.14
IUPAC Name(11-sulfosulfanylundecanoylamino)benzene
SMILESO=C(CCCCCCCCCCSS(=O)(=O)O)Nc1ccccc1
InChIInChI=1S/C17H27NO4S2/c19-17(18-16-12-8-7-9-13-16)14-10-5-3-1-2-4-6-11-15-23-24(20,21)22/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)(H,20,21,22)
InChIKeyPBDITIONBYOPMK-UHFFFAOYSA-N
XLogP4.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium (11-sulfonatosulfanylundecanoylamino)benzene
CID 134881744
5-methylsulfonylsulfanyl-N-phenylpentanamide
CID 42642256
12-oxo-12-[2-(4-sulfosulfanylbutylsulfanyl)anilino]dodecanoic acid
CID 57170001
5-methylsulfanyl-N-phenylpentanamide
CID 57105237
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
11-anilino-11-oxoundecanoic acid
CID 150341840
6-formamido-N-phenylhexanamide
CID 156509815
N-phenyl-10-sulfanyldecanamide
CID 89127946
N-phenylpentacosanamide
CID 19025260
N-phenyl-9-sulfanylnonanamide
CID 89127947
7-bromo-N-phenylheptanamide
CID 11266084
N-phenylheptatetracontanamide
CID 150503307

Frequently Asked Questions

What is the IUPAC name of (11-sulfosulfanylundecanoylamino)benzene?
The IUPAC name of (11-sulfosulfanylundecanoylamino)benzene (CID 134881745) is (11-sulfosulfanylundecanoylamino)benzene.
What is the SMILES notation for (11-sulfosulfanylundecanoylamino)benzene?
The canonical SMILES for (11-sulfosulfanylundecanoylamino)benzene is O=C(CCCCCCCCCCSS(=O)(=O)O)Nc1ccccc1.
What is the InChIKey of (11-sulfosulfanylundecanoylamino)benzene?
The InChIKey is PBDITIONBYOPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S2/c19-17(18-16-12-8-7-9-13-16)14-10-5-3-1-2-4-6-11-15-23-24(20,21)22/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)(H,20,21,22).
What are the key properties of (11-sulfosulfanylundecanoylamino)benzene?
(11-sulfosulfanylundecanoylamino)benzene has a molecular weight of 373.54 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-sulfosulfanylundecanoylamino)benzene is sourced from PubChem (CID 134881745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).