N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide

C31H40N2O2S — CID 22613565

IUPACN-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H40N2O2S/c1-2-3-4-5-6-7-8-9-10-13-18-27-23-25-30(26-24-27)36(34,35)33-32-31(28-19-14-11-15-20-28)29-21-16-12-17-22-29/h11-12,14-17,19-26,33H,2-10,13,18H2,1H3
InChIKeyWBGZAMWWURCIFN-UHFFFAOYSA-N
MW504.74 g/mol
LogP7.88
Rot. Bonds16

About N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide

N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide (PubChem CID 22613565) has the molecular formula C31H40N2O2S and a molecular weight of 504.74 g/mol. Its IUPAC name is N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide.

Molecular Properties

Compound NameN-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide
PubChem CID22613565
Molecular FormulaC31H40N2O2S
Molecular Weight504.74 g/mol
Exact Mass504.28
IUPAC NameN-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H40N2O2S/c1-2-3-4-5-6-7-8-9-10-13-18-27-23-25-30(26-24-27)36(34,35)33-32-31(28-19-14-11-15-20-28)29-21-16-12-17-22-29/h11-12,14-17,19-26,33H,2-10,13,18H2,1H3
InChIKeyWBGZAMWWURCIFN-UHFFFAOYSA-N
XLogP7.88
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(E)-[(4-methylphenyl)-(4-nonoxyphenyl)methylidene]amino]benzenesulfonamide
CID 6180358
N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 102033565
N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
4-hexyl-N-(2-hydroxypropyl)benzenesulfonamide
CID 84558138
4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
CID 84556982
disodium;undecylbenzene;sulfate
CID 159605897
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 84556988
hexylbenzene;hydrogen peroxide
CID 90001206
sodium;hydride;octadecylbenzene;sulfuric acid
CID 173411990

Frequently Asked Questions

What is the IUPAC name of N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide?
The IUPAC name of N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide (CID 22613565) is N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide.
What is the SMILES notation for N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide?
The canonical SMILES for N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide is CCCCCCCCCCCCc1ccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide?
The InChIKey is WBGZAMWWURCIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O2S/c1-2-3-4-5-6-7-8-9-10-13-18-27-23-25-30(26-24-27)36(34,35)33-32-31(28-19-14-11-15-20-28)29-21-16-12-17-22-29/h11-12,14-17,19-26,33H,2-10,13,18H2,1H3.
What are the key properties of N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide?
N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide has a molecular weight of 504.74 g/mol, XLogP of 7.88, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide is sourced from PubChem (CID 22613565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).