N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide

C24H35FN2O2S — CID 71583943

IUPACN-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H35FN2O2S/c1-4-7-8-9-10-19-27(30(28,29)24-17-13-22(25)14-18-24)20-21-11-15-23(16-12-21)26(5-2)6-3/h11-18H,4-10,19-20H2,1-3H3
InChIKeyAVPFRTGZQWTMQX-UHFFFAOYSA-N
MW434.62 g/mol
LogP5.83
Rot. Bonds13

About N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide

N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide (PubChem CID 71583943) has the molecular formula C24H35FN2O2S and a molecular weight of 434.62 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide
PubChem CID71583943
Molecular FormulaC24H35FN2O2S
Molecular Weight434.62 g/mol
Exact Mass434.24
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H35FN2O2S/c1-4-7-8-9-10-19-27(30(28,29)24-17-13-22(25)14-18-24)20-21-11-15-23(16-12-21)26(5-2)6-3/h11-18H,4-10,19-20H2,1-3H3
InChIKeyAVPFRTGZQWTMQX-UHFFFAOYSA-N
XLogP5.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide (CID 71583943) is N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide is CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide?
The InChIKey is AVPFRTGZQWTMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN2O2S/c1-4-7-8-9-10-19-27(30(28,29)24-17-13-22(25)14-18-24)20-21-11-15-23(16-12-21)26(5-2)6-3/h11-18H,4-10,19-20H2,1-3H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide?
N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide has a molecular weight of 434.62 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-4-fluoro-N-heptylbenzenesulfonamide is sourced from PubChem (CID 71583943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).