N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide

C21H27NO4S — CID 11969637

IUPACN-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide
SMILESC/C=C(\C)[C@H](O)C(COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO4S/c1-4-17(3)21(23)20(15-26-14-18-8-6-5-7-9-18)22-27(24,25)19-12-10-16(2)11-13-19/h4-13,20-23H,14-15H2,1-3H3/b17-4+/t20?,21-/m0/s1
InChIKeyADTASHKDLUWEPQ-JVTRWDMYSA-N
MW389.52 g/mol
LogP3.19
Rot. Bonds9

About N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide

N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide (PubChem CID 11969637) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide
PubChem CID11969637
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC NameN-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide
SMILESC/C=C(\C)[C@H](O)C(COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO4S/c1-4-17(3)21(23)20(15-26-14-18-8-6-5-7-9-18)22-27(24,25)19-12-10-16(2)11-13-19/h4-13,20-23H,14-15H2,1-3H3/b17-4+/t20?,21-/m0/s1
InChIKeyADTASHKDLUWEPQ-JVTRWDMYSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide (CID 11969637) is N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide is C/C=C(\C)[C@H](O)C(COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is ADTASHKDLUWEPQ-JVTRWDMYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-17(3)21(23)20(15-26-14-18-8-6-5-7-9-18)22-27(24,25)19-12-10-16(2)11-13-19/h4-13,20-23H,14-15H2,1-3H3/b17-4+/t20?,21-/m0/s1.
What are the key properties of N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide?
N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 389.52 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-3-hydroxy-4-methyl-1-phenylmethoxyhex-4-en-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11969637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).