(E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid

C19H27NO6S — CID 10408509

IUPAC(E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid
SMILESCC1(C)O[C@H](C/C=C/CCCC(=O)O)[C@@H](CNS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C19H27NO6S/c1-19(2)25-16(12-8-3-4-9-13-18(21)22)17(26-19)14-20-27(23,24)15-10-6-5-7-11-15/h3,5-8,10-11,16-17,20H,4,9,12-14H2,1-2H3,(H,21,22)/b8-3+/t16-,17-/m1/s1
InChIKeyYYAREIKDHFQMEE-RYRNWLTQSA-N
MW397.49 g/mol
LogP2.69
Rot. Bonds10

About (E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid

(E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid (PubChem CID 10408509) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is (E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid
PubChem CID10408509
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name(E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid
SMILESCC1(C)O[C@H](C/C=C/CCCC(=O)O)[C@@H](CNS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C19H27NO6S/c1-19(2)25-16(12-8-3-4-9-13-18(21)22)17(26-19)14-20-27(23,24)15-10-6-5-7-11-15/h3,5-8,10-11,16-17,20H,4,9,12-14H2,1-2H3,(H,21,22)/b8-3+/t16-,17-/m1/s1
InChIKeyYYAREIKDHFQMEE-RYRNWLTQSA-N
XLogP2.69
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-9-(benzenesulfonamido)non-5-enoic acid
CID 15052909
methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
CID 10453670
methyl (Z)-6-[(1R,2S,5R)-2-(benzenesulfonamidomethyl)-5-fluorocyclopentyl]hex-4-enoate
CID 67916513
7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
CID 54072046
(Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 10246279
7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid
CID 54366447
7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54468717
methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate
CID 14507247
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
CID 67871779
(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 14396193
8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
CID 54181131

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid (CID 10408509) is (E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid is CC1(C)O[C@H](C/C=C/CCCC(=O)O)[C@@H](CNS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid?
The InChIKey is YYAREIKDHFQMEE-RYRNWLTQSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-19(2)25-16(12-8-3-4-9-13-18(21)22)17(26-19)14-20-27(23,24)15-10-6-5-7-11-15/h3,5-8,10-11,16-17,20H,4,9,12-14H2,1-2H3,(H,21,22)/b8-3+/t16-,17-/m1/s1.
What are the key properties of (E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid?
(E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid has a molecular weight of 397.49 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid is sourced from PubChem (CID 10408509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).