N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C25H29NO3S — CID 11154460

IUPACN-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCOC(C=C)(C=C)[C@H](c1ccccc1)N(CC=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO3S/c1-6-19-26(30(27,28)23-17-15-21(5)16-18-23)24(22-13-11-10-12-14-22)25(8-3,9-4)29-20-7-2/h6-18,24H,1-4,19-20H2,5H3/t24-/m0/s1
InChIKeyJZSIZEUQRHOTQU-DEOSSOPVSA-N
MW423.58 g/mol
LogP5.23
Rot. Bonds12

About N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 11154460) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID11154460
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC NameN-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCOC(C=C)(C=C)[C@H](c1ccccc1)N(CC=C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO3S/c1-6-19-26(30(27,28)23-17-15-21(5)16-18-23)24(22-13-11-10-12-14-22)25(8-3,9-4)29-20-7-2/h6-18,24H,1-4,19-20H2,5H3/t24-/m0/s1
InChIKeyJZSIZEUQRHOTQU-DEOSSOPVSA-N
XLogP5.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
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 N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 11154460) is N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCOC(C=C)(C=C)[C@H](c1ccccc1)N(CC=C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is JZSIZEUQRHOTQU-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-6-19-26(30(27,28)23-17-15-21(5)16-18-23)24(22-13-11-10-12-14-22)25(8-3,9-4)29-20-7-2/h6-18,24H,1-4,19-20H2,5H3/t24-/m0/s1.
What are the key properties of N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 423.58 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-ethenyl-1-phenyl-2-prop-2-enoxybut-3-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 11154460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).