(E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione

C19H25N3O4S — CID 25023527

IUPAC(E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione
SMILESCC(=O)/C=C/C[C@@H](C)CC(=O)C(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25N3O4S/c1-15(8-6-9-16(2)23)14-18(24)19(12-7-13-21-22-20)27(25,26)17-10-4-3-5-11-17/h3-6,9-11,15,19H,7-8,12-14H2,1-2H3/b9-6+/t15-,19?/m1/s1
InChIKeyYBXIKHNPACAMBH-JWGYUIJTSA-N
MW391.49 g/mol
LogP4.05
Rot. Bonds12

About (E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione

(E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione (PubChem CID 25023527) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione.

Molecular Properties

Compound Name(E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione
PubChem CID25023527
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione
SMILESCC(=O)/C=C/C[C@@H](C)CC(=O)C(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H25N3O4S/c1-15(8-6-9-16(2)23)14-18(24)19(12-7-13-21-22-20)27(25,26)17-10-4-3-5-11-17/h3-6,9-11,15,19H,7-8,12-14H2,1-2H3/b9-6+/t15-,19?/m1/s1
InChIKeyYBXIKHNPACAMBH-JWGYUIJTSA-N
XLogP4.05
TPSA117.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione?
The IUPAC name of (E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione (CID 25023527) is (E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione.
What is the SMILES notation for (E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione?
The canonical SMILES for (E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione is CC(=O)/C=C/C[C@@H](C)CC(=O)C(CCCN=[N+]=[N-])S(=O)(=O)c1ccccc1.
What is the InChIKey of (E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione?
The InChIKey is YBXIKHNPACAMBH-JWGYUIJTSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-15(8-6-9-16(2)23)14-18(24)19(12-7-13-21-22-20)27(25,26)17-10-4-3-5-11-17/h3-6,9-11,15,19H,7-8,12-14H2,1-2H3/b9-6+/t15-,19?/m1/s1.
What are the key properties of (E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione?
(E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione has a molecular weight of 391.49 g/mol, XLogP of 4.05, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-12-azido-9-(benzenesulfonyl)-6-methyldodec-3-ene-2,8-dione is sourced from PubChem (CID 25023527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).