14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol

C26H39NO6S2 — CID 87919918

IUPAC14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol
SMILESNc1ccc(S(=O)(=O)CCCCCCCCCCCCC(O)C(O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H39NO6S2/c27-22-17-19-23(20-18-22)34(30,31)21-13-8-6-4-2-1-3-5-7-12-16-25(28)26(29)35(32,33)24-14-10-9-11-15-24/h9-11,14-15,17-20,25-26,28-29H,1-8,12-13,16,21,27H2
InChIKeyNSWZTMFECTXZPD-UHFFFAOYSA-N
MW525.73 g/mol
LogP4.49
Rot. Bonds17

About 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol

14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol (PubChem CID 87919918) has the molecular formula C26H39NO6S2 and a molecular weight of 525.73 g/mol. Its IUPAC name is 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol.

Molecular Properties

Compound Name14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol
PubChem CID87919918
Molecular FormulaC26H39NO6S2
Molecular Weight525.73 g/mol
Exact Mass525.22
IUPAC Name14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol
SMILESNc1ccc(S(=O)(=O)CCCCCCCCCCCCC(O)C(O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H39NO6S2/c27-22-17-19-23(20-18-22)34(30,31)21-13-8-6-4-2-1-3-5-7-12-16-25(28)26(29)35(32,33)24-14-10-9-11-15-24/h9-11,14-15,17-20,25-26,28-29H,1-8,12-13,16,21,27H2
InChIKeyNSWZTMFECTXZPD-UHFFFAOYSA-N
XLogP4.49
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.73
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol?
The IUPAC name of 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol (CID 87919918) is 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol.
What is the SMILES notation for 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol?
The canonical SMILES for 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol is Nc1ccc(S(=O)(=O)CCCCCCCCCCCCC(O)C(O)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol?
The InChIKey is NSWZTMFECTXZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO6S2/c27-22-17-19-23(20-18-22)34(30,31)21-13-8-6-4-2-1-3-5-7-12-16-25(28)26(29)35(32,33)24-14-10-9-11-15-24/h9-11,14-15,17-20,25-26,28-29H,1-8,12-13,16,21,27H2.
What are the key properties of 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol?
14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol has a molecular weight of 525.73 g/mol, XLogP of 4.49, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-aminophenyl)sulfonyl-1-(benzenesulfonyl)tetradecane-1,2-diol is sourced from PubChem (CID 87919918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).