N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide

C29H36F3N3O6S2 — CID 143024620

IUPACN'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide
SMILESC/C=C/C=C(/CC(O)(CC(C)c1cc(S(=O)(=O)/N=C/N(C)C)cc2c1OCC2)C(F)(F)F)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H36F3N3O6S2/c1-6-7-11-23(35(5)43(39,40)24-12-9-8-10-13-24)19-28(36,29(30,31)32)18-21(2)26-17-25(16-22-14-15-41-27(22)26)42(37,38)33-20-34(3)4/h6-13,16-17,20-21,36H,14-15,18-19H2,1-5H3/b7-6+,23-11-,33-20+
InChIKeyVQSLXWCLJRJHDX-KHOGGPFSSA-N
MW643.75 g/mol
LogP4.86
Rot. Bonds12

About N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide

N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide (PubChem CID 143024620) has the molecular formula C29H36F3N3O6S2 and a molecular weight of 643.75 g/mol. Its IUPAC name is N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide
PubChem CID143024620
Molecular FormulaC29H36F3N3O6S2
Molecular Weight643.75 g/mol
Exact Mass643.20
IUPAC NameN'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide
SMILESC/C=C/C=C(/CC(O)(CC(C)c1cc(S(=O)(=O)/N=C/N(C)C)cc2c1OCC2)C(F)(F)F)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H36F3N3O6S2/c1-6-7-11-23(35(5)43(39,40)24-12-9-8-10-13-24)19-28(36,29(30,31)32)18-21(2)26-17-25(16-22-14-15-41-27(22)26)42(37,38)33-20-34(3)4/h6-13,16-17,20-21,36H,14-15,18-19H2,1-5H3/b7-6+,23-11-,33-20+
InChIKeyVQSLXWCLJRJHDX-KHOGGPFSSA-N
XLogP4.86
TPSA116.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.75
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide (CID 143024620) is N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide is C/C=C/C=C(/CC(O)(CC(C)c1cc(S(=O)(=O)/N=C/N(C)C)cc2c1OCC2)C(F)(F)F)N(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide?
The InChIKey is VQSLXWCLJRJHDX-KHOGGPFSSA-N. The full InChI is InChI=1S/C29H36F3N3O6S2/c1-6-7-11-23(35(5)43(39,40)24-12-9-8-10-13-24)19-28(36,29(30,31)32)18-21(2)26-17-25(16-22-14-15-41-27(22)26)42(37,38)33-20-34(3)4/h6-13,16-17,20-21,36H,14-15,18-19H2,1-5H3/b7-6+,23-11-,33-20+.
What are the key properties of N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide?
N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide has a molecular weight of 643.75 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[7-[(6Z,8E)-6-[benzenesulfonyl(methyl)amino]-4-hydroxy-4-(trifluoromethyl)deca-6,8-dien-2-yl]-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 143024620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).