N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide

C27H42N2O2S — CID 71583832

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C27H42N2O2S/c1-6-9-10-11-12-21-29(22-24-13-17-26(18-14-24)28(7-2)8-3)32(30,31)27-19-15-25(16-20-27)23(4)5/h13-20,23H,6-12,21-22H2,1-5H3
InChIKeyGSDSQJWOOMJBEH-UHFFFAOYSA-N
MW458.71 g/mol
LogP6.82
Rot. Bonds14

About N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide

N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide (PubChem CID 71583832) has the molecular formula C27H42N2O2S and a molecular weight of 458.71 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide
PubChem CID71583832
Molecular FormulaC27H42N2O2S
Molecular Weight458.71 g/mol
Exact Mass458.30
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C27H42N2O2S/c1-6-9-10-11-12-21-29(22-24-13-17-26(18-14-24)28(7-2)8-3)32(30,31)27-19-15-25(16-20-27)23(4)5/h13-20,23H,6-12,21-22H2,1-5H3
InChIKeyGSDSQJWOOMJBEH-UHFFFAOYSA-N
XLogP6.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 56.82
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

N-butyl-N-(2-hydroxyethyl)-4-propan-2-ylbenzenesulfonamide
CID 61448379
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 71623285
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71624052
4-chloro-N,N-dihexylbenzenesulfonamide
CID 3310777
4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide
CID 25472305
N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide
CID 59350324
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
4-fluoro-N,N-dihexylbenzenesulfonamide
CID 3650162
ethane;N-ethyl-4-propan-2-yl-N-propylaniline
CID 145169701
N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid
CID 126419270
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 71624059
4-[3-amino-2-(4-propan-2-ylphenyl)propyl]-N,N-diethylaniline
CID 83973083

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide (CID 71583832) is N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide is CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide?
The InChIKey is GSDSQJWOOMJBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2S/c1-6-9-10-11-12-21-29(22-24-13-17-26(18-14-24)28(7-2)8-3)32(30,31)27-19-15-25(16-20-27)23(4)5/h13-20,23H,6-12,21-22H2,1-5H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide?
N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide has a molecular weight of 458.71 g/mol, XLogP of 6.82, 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-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 71583832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).