N-anthracen-2-yl-4-pentylbenzenesulfonamide

C25H25NO2S — CID 3844846

IUPACN-anthracen-2-yl-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)Nc2ccc3cc4ccccc4cc3c2)cc1
InChIInChI=1S/C25H25NO2S/c1-2-3-4-7-19-10-14-25(15-11-19)29(27,28)26-24-13-12-22-16-20-8-5-6-9-21(20)17-23(22)18-24/h5-6,8-18,26H,2-4,7H2,1H3
InChIKeyQSFSYGFSOORSMH-UHFFFAOYSA-N
MW403.55 g/mol
LogP6.53
Rot. Bonds7

About N-anthracen-2-yl-4-pentylbenzenesulfonamide

N-anthracen-2-yl-4-pentylbenzenesulfonamide (PubChem CID 3844846) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-anthracen-2-yl-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-anthracen-2-yl-4-pentylbenzenesulfonamide
PubChem CID3844846
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC NameN-anthracen-2-yl-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)Nc2ccc3cc4ccccc4cc3c2)cc1
InChIInChI=1S/C25H25NO2S/c1-2-3-4-7-19-10-14-25(15-11-19)29(27,28)26-24-13-12-22-16-20-8-5-6-9-21(20)17-23(22)18-24/h5-6,8-18,26H,2-4,7H2,1H3
InChIKeyQSFSYGFSOORSMH-UHFFFAOYSA-N
XLogP6.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
N-(3-chlorophenyl)-4-pentylbenzenesulfonamide
CID 3741817
3-[4-(naphthalen-2-ylsulfamoyl)phenyl]propanoic acid
CID 9234966
4-pentyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 3868589
4-butyl-N-(3-ethylphenyl)benzenesulfonamide
CID 22773820
1-N-methyl-4-N-naphthalen-2-ylbenzene-1,4-disulfonamide
CID 86922484
4-ethoxy-N-naphthalen-2-ylbenzenesulfonamide
CID 7938656
4-butyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 19683735
N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide
CID 84552306
2-octylanthracene
CID 23131226
N-[3-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 17388137
N-(4-bromo-3-fluorophenyl)-4-butylbenzenesulfonamide
CID 3568453

Frequently Asked Questions

What is the IUPAC name of N-anthracen-2-yl-4-pentylbenzenesulfonamide?
The IUPAC name of N-anthracen-2-yl-4-pentylbenzenesulfonamide (CID 3844846) is N-anthracen-2-yl-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-anthracen-2-yl-4-pentylbenzenesulfonamide?
The canonical SMILES for N-anthracen-2-yl-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)Nc2ccc3cc4ccccc4cc3c2)cc1.
What is the InChIKey of N-anthracen-2-yl-4-pentylbenzenesulfonamide?
The InChIKey is QSFSYGFSOORSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2S/c1-2-3-4-7-19-10-14-25(15-11-19)29(27,28)26-24-13-12-22-16-20-8-5-6-9-21(20)17-23(22)18-24/h5-6,8-18,26H,2-4,7H2,1H3.
What are the key properties of N-anthracen-2-yl-4-pentylbenzenesulfonamide?
N-anthracen-2-yl-4-pentylbenzenesulfonamide has a molecular weight of 403.55 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-anthracen-2-yl-4-pentylbenzenesulfonamide is sourced from PubChem (CID 3844846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).