18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide

C33H53NO2S — CID 139664705

IUPAC18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide
SMILESCC(C)NS(=O)(=O)CCCCCCCCCCCCCCCCCCc1ccccc1-c1ccccc1
InChIInChI=1S/C33H53NO2S/c1-30(2)34-37(35,36)29-23-16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-24-32-27-21-22-28-33(32)31-25-19-17-20-26-31/h17,19-22,25-28,30,34H,3-16,18,23-24,29H2,1-2H3
InChIKeyOIVXOMBUIHELNS-UHFFFAOYSA-N
MW527.86 g/mol
LogP9.47
Rot. Bonds22

About 18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide

18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide (PubChem CID 139664705) has the molecular formula C33H53NO2S and a molecular weight of 527.86 g/mol. Its IUPAC name is 18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide.

Molecular Properties

Compound Name18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide
PubChem CID139664705
Molecular FormulaC33H53NO2S
Molecular Weight527.86 g/mol
Exact Mass527.38
IUPAC Name18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide
SMILESCC(C)NS(=O)(=O)CCCCCCCCCCCCCCCCCCc1ccccc1-c1ccccc1
InChIInChI=1S/C33H53NO2S/c1-30(2)34-37(35,36)29-23-16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-24-32-27-21-22-28-33(32)31-25-19-17-20-26-31/h17,19-22,25-28,30,34H,3-16,18,23-24,29H2,1-2H3
InChIKeyOIVXOMBUIHELNS-UHFFFAOYSA-N
XLogP9.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.86
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide?
The IUPAC name of 18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide (CID 139664705) is 18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide.
What is the SMILES notation for 18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide?
The canonical SMILES for 18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide is CC(C)NS(=O)(=O)CCCCCCCCCCCCCCCCCCc1ccccc1-c1ccccc1.
What is the InChIKey of 18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide?
The InChIKey is OIVXOMBUIHELNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NO2S/c1-30(2)34-37(35,36)29-23-16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-24-32-27-21-22-28-33(32)31-25-19-17-20-26-31/h17,19-22,25-28,30,34H,3-16,18,23-24,29H2,1-2H3.
What are the key properties of 18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide?
18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide has a molecular weight of 527.86 g/mol, XLogP of 9.47, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-phenylphenyl)-N-propan-2-yloctadecane-1-sulfonamide is sourced from PubChem (CID 139664705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).