N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide

C21H35NO5S — CID 23240652

IUPACN-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOCCOCO[C@@H](C)/C=C\[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(C)C
InChIInChI=1S/C21H35NO5S/c1-15(2)20(9-8-19(6)27-14-26-11-10-25-7)22-28(23,24)21-17(4)12-16(3)13-18(21)5/h8-9,12-13,15,19-20,22H,10-11,14H2,1-7H3/b9-8-/t19-,20+/m0/s1
InChIKeyIJTPCOMWKMMWAV-MITRTKIPSA-N
MW413.58 g/mol
LogP3.50
Rot. Bonds12

About N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 23240652) has the molecular formula C21H35NO5S and a molecular weight of 413.58 g/mol. Its IUPAC name is N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID23240652
Molecular FormulaC21H35NO5S
Molecular Weight413.58 g/mol
Exact Mass413.22
IUPAC NameN-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOCCOCO[C@@H](C)/C=C\[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(C)C
InChIInChI=1S/C21H35NO5S/c1-15(2)20(9-8-19(6)27-14-26-11-10-25-7)22-28(23,24)21-17(4)12-16(3)13-18(21)5/h8-9,12-13,15,19-20,22H,10-11,14H2,1-7H3/b9-8-/t19-,20+/m0/s1
InChIKeyIJTPCOMWKMMWAV-MITRTKIPSA-N
XLogP3.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide (CID 23240652) is N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide is COCCOCO[C@@H](C)/C=C\[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(C)C.
What is the InChIKey of N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is IJTPCOMWKMMWAV-MITRTKIPSA-N. The full InChI is InChI=1S/C21H35NO5S/c1-15(2)20(9-8-19(6)27-14-26-11-10-25-7)22-28(23,24)21-17(4)12-16(3)13-18(21)5/h8-9,12-13,15,19-20,22H,10-11,14H2,1-7H3/b9-8-/t19-,20+/m0/s1.
What are the key properties of N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 413.58 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 23240652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).