4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide

C21H27NO3S — CID 134853928

IUPAC4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide
SMILESCC(C)=CC[C@@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S/c1-17(2)9-12-20(16-25-15-19-7-5-4-6-8-19)22-26(23,24)21-13-10-18(3)11-14-21/h4-11,13-14,20,22H,12,15-16H2,1-3H3/t20-/m0/s1
InChIKeyNRCFJBUUIUUQED-FQEVSTJZSA-N
MW373.52 g/mol
LogP4.22
Rot. Bonds9

About 4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide

4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide (PubChem CID 134853928) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide
PubChem CID134853928
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide
SMILESCC(C)=CC[C@@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S/c1-17(2)9-12-20(16-25-15-19-7-5-4-6-8-19)22-26(23,24)21-13-10-18(3)11-14-21/h4-11,13-14,20,22H,12,15-16H2,1-3H3/t20-/m0/s1
InChIKeyNRCFJBUUIUUQED-FQEVSTJZSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide (CID 134853928) is 4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide is CC(C)=CC[C@@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide?
The InChIKey is NRCFJBUUIUUQED-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-17(2)9-12-20(16-25-15-19-7-5-4-6-8-19)22-26(23,24)21-13-10-18(3)11-14-21/h4-11,13-14,20,22H,12,15-16H2,1-3H3/t20-/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide?
4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide has a molecular weight of 373.52 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 134853928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).