4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide

C21H27NO3S — CID 146018291

IUPAC4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide
SMILESC=C(CCOCc1ccccc1)C(CC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S/c1-4-21(22-26(23,24)20-12-10-17(2)11-13-20)18(3)14-15-25-16-19-8-6-5-7-9-19/h5-13,21-22H,3-4,14-16H2,1-2H3
InChIKeyHHYRLVQYTYTGLQ-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.22
Rot. Bonds10

About 4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide

4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide (PubChem CID 146018291) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide
PubChem CID146018291
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide
SMILESC=C(CCOCc1ccccc1)C(CC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S/c1-4-21(22-26(23,24)20-12-10-17(2)11-13-20)18(3)14-15-25-16-19-8-6-5-7-9-19/h5-13,21-22H,3-4,14-16H2,1-2H3
InChIKeyHHYRLVQYTYTGLQ-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-P-Tosylglycine benzyl ester
CID 273360
O-Benzyl-L-alanine toluene-p-sulphonate
CID 3084877
4-Methylbenzene-1-sulfonic acid; benzyl 4-aminobutanoate
CID 20071800
ethyl (Z)-N-(4-methylphenyl)sulfonylbenzenecarboximidate
CID 9618846
1-(4-Methylphenyl)sulfonyl-2-(phenylmethoxymethyl)aziridine
CID 15446301
O-ethyl 4-(methylsulfamoyl)benzenecarbothioate
CID 312247
O-ethyl 4-(ethylsulfamoyl)benzenecarbothioate
CID 312248
O-ethyl 4-(propylsulfamoyl)benzenecarbothioate
CID 312249
D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
CID 2802425
L-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
CID 2802424
N-[2-(benzyloxy)ethyl]benzenesulfonamide
CID 555308
4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide
CID 16723812

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide (CID 146018291) is 4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide is C=C(CCOCc1ccccc1)C(CC)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide?
The InChIKey is HHYRLVQYTYTGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-4-21(22-26(23,24)20-12-10-17(2)11-13-20)18(3)14-15-25-16-19-8-6-5-7-9-19/h5-13,21-22H,3-4,14-16H2,1-2H3.
What are the key properties of 4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide?
4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide has a molecular weight of 373.52 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylidene-6-phenylmethoxyhexan-3-yl)benzenesulfonamide is sourced from PubChem (CID 146018291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).