N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide

C22H40N2O2S — CID 71583946

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)CCCC
InChIInChI=1S/C22H40N2O2S/c1-5-9-11-12-13-18-24(27(25,26)19-10-6-2)20-21-14-16-22(17-15-21)23(7-3)8-4/h14-17H,5-13,18-20H2,1-4H3
InChIKeyMKNFIHDGVAQBEH-UHFFFAOYSA-N
MW396.64 g/mol
LogP5.44
Rot. Bonds15

About N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide

N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide (PubChem CID 71583946) has the molecular formula C22H40N2O2S and a molecular weight of 396.64 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide
PubChem CID71583946
Molecular FormulaC22H40N2O2S
Molecular Weight396.64 g/mol
Exact Mass396.28
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)CCCC
InChIInChI=1S/C22H40N2O2S/c1-5-9-11-12-13-18-24(27(25,26)19-10-6-2)20-21-14-16-22(17-15-21)23(7-3)8-4/h14-17H,5-13,18-20H2,1-4H3
InChIKeyMKNFIHDGVAQBEH-UHFFFAOYSA-N
XLogP5.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.44
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]-N-heptylbutane-1-sulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide (CID 71583946) is N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide is CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)CCCC.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide?
The InChIKey is MKNFIHDGVAQBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O2S/c1-5-9-11-12-13-18-24(27(25,26)19-10-6-2)20-21-14-16-22(17-15-21)23(7-3)8-4/h14-17H,5-13,18-20H2,1-4H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide?
N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide has a molecular weight of 396.64 g/mol, XLogP of 5.44, 15 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-heptylbutane-1-sulfonamide is sourced from PubChem (CID 71583946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).