N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide

C25H38N2O2S — CID 71583945

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H38N2O2S/c1-4-7-8-9-13-20-27(30(28,29)22-24-14-11-10-12-15-24)21-23-16-18-25(19-17-23)26(5-2)6-3/h10-12,14-19H,4-9,13,20-22H2,1-3H3
InChIKeyIODASILGVAPALW-UHFFFAOYSA-N
MW430.66 g/mol
LogP5.84
Rot. Bonds14

About N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide

N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide (PubChem CID 71583945) has the molecular formula C25H38N2O2S and a molecular weight of 430.66 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide
PubChem CID71583945
Molecular FormulaC25H38N2O2S
Molecular Weight430.66 g/mol
Exact Mass430.27
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H38N2O2S/c1-4-7-8-9-13-20-27(30(28,29)22-24-14-11-10-12-15-24)21-23-16-18-25(19-17-23)26(5-2)6-3/h10-12,14-19H,4-9,13,20-22H2,1-3H3
InChIKeyIODASILGVAPALW-UHFFFAOYSA-N
XLogP5.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 55.84
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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Related Compounds

3-((Ethylphenylamino)methyl)benzenesulfonic acid
CID 66858
4,4'-Bis(dimethylamino)thiobenzophenone
CID 71045
4,4'-methylenebis[N,N-diethylaniline]
CID 67288
Benzenesulfonamide, 5-amino-N-ethyl-2-methyl-N-phenyl-
CID 96649
N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide
CID 86346645
2-methyl-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738590
1-(Benzylsulfonyl)-4-phenylpiperazine
CID 871639
Asm-024
CID 117587641
N-Ethyl-4-methyl-N-phenylbenzenesulfonamide
CID 74568
A-395N
CID 123132222
4-[2-[[4-(Dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide
CID 4723880
N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738589

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide (CID 71583945) is N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide is CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide?
The InChIKey is IODASILGVAPALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2S/c1-4-7-8-9-13-20-27(30(28,29)22-24-14-11-10-12-15-24)21-23-16-18-25(19-17-23)26(5-2)6-3/h10-12,14-19H,4-9,13,20-22H2,1-3H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide?
N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide has a molecular weight of 430.66 g/mol, XLogP of 5.84, 14 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]-N-heptyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 71583945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).