4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide

C18H22N2O3S — CID 177447392

IUPAC4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide
SMILESC/C(CCOCc1ccccc1)=N\NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22N2O3S/c1-15-8-10-18(11-9-15)24(21,22)20-19-16(2)12-13-23-14-17-6-4-3-5-7-17/h3-11,20H,12-14H2,1-2H3/b19-16+
InChIKeyWPFAFBKXJHXBFP-KNTRCKAVSA-N
MW346.45 g/mol
LogP3.26
Rot. Bonds8

About 4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide

4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide (PubChem CID 177447392) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide
PubChem CID177447392
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide
SMILESC/C(CCOCc1ccccc1)=N\NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22N2O3S/c1-15-8-10-18(11-9-15)24(21,22)20-19-16(2)12-13-23-14-17-6-4-3-5-7-17/h3-11,20H,12-14H2,1-2H3/b19-16+
InChIKeyWPFAFBKXJHXBFP-KNTRCKAVSA-N
XLogP3.26
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide (CID 177447392) is 4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide is C/C(CCOCc1ccccc1)=N\NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide?
The InChIKey is WPFAFBKXJHXBFP-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-15-8-10-18(11-9-15)24(21,22)20-19-16(2)12-13-23-14-17-6-4-3-5-7-17/h3-11,20H,12-14H2,1-2H3/b19-16+.
What are the key properties of 4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide?
4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide has a molecular weight of 346.45 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide is sourced from PubChem (CID 177447392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).