N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C29H36N2O2S — CID 70984488

IUPACN-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccccc2/C=N\Cc2ccccc2)c(C(C)C)c1
InChIInChI=1S/C29H36N2O2S/c1-20(2)25-16-26(21(3)4)29(27(17-25)22(5)6)34(32,33)31-28-15-11-10-14-24(28)19-30-18-23-12-8-7-9-13-23/h7-17,19-22,31H,18H2,1-6H3/b30-19-
InChIKeyYAXFMYWLPZIBGW-FSGOGVSDSA-N
MW476.69 g/mol
LogP7.48
Rot. Bonds9

About N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 70984488) has the molecular formula C29H36N2O2S and a molecular weight of 476.69 g/mol. Its IUPAC name is N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID70984488
Molecular FormulaC29H36N2O2S
Molecular Weight476.69 g/mol
Exact Mass476.25
IUPAC NameN-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccccc2/C=N\Cc2ccccc2)c(C(C)C)c1
InChIInChI=1S/C29H36N2O2S/c1-20(2)25-16-26(21(3)4)29(27(17-25)22(5)6)34(32,33)31-28-15-11-10-14-24(28)19-30-18-23-12-8-7-9-13-23/h7-17,19-22,31H,18H2,1-6H3/b30-19-
InChIKeyYAXFMYWLPZIBGW-FSGOGVSDSA-N
XLogP7.48
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide
CID 102386798
N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 46918839
N-(2,5-dimethylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 2058209
3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687740
N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4677892
(NE)-N-[(2-methylphenyl)methylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 71681926
2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691726
4-amino-N-[2-[2-[[2-[(4-aminophenyl)sulfonylamino]phenyl]methylideneamino]ethyliminomethyl]phenyl]benzenesulfonamide
CID 101033192
N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 57088176
4-methyl-N-[2-[4-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]butyliminomethyl]phenyl]benzenesulfonamide
CID 101241244
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
N-[(E,3S)-1-phenylpent-1-en-3-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11339354

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 70984488) is N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccccc2/C=N\Cc2ccccc2)c(C(C)C)c1.
What is the InChIKey of N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is YAXFMYWLPZIBGW-FSGOGVSDSA-N. The full InChI is InChI=1S/C29H36N2O2S/c1-20(2)25-16-26(21(3)4)29(27(17-25)22(5)6)34(32,33)31-28-15-11-10-14-24(28)19-30-18-23-12-8-7-9-13-23/h7-17,19-22,31H,18H2,1-6H3/b30-19-.
What are the key properties of N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 476.69 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzyliminomethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 70984488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).