(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C27H33NO5S — CID 10928987

IUPAC(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]3C/C=C\CCCC(=O)O)cc2)cc1
InChIInChI=1S/C27H33NO5S/c1-33-23-14-10-19(11-15-23)20-12-16-24(17-13-20)34(31,32)28-27-22-9-8-21(18-22)25(27)6-4-2-3-5-7-26(29)30/h2,4,10-17,21-22,25,27-28H,3,5-9,18H2,1H3,(H,29,30)/b4-2-/t21-,22+,25+,27+/m0/s1
InChIKeySEIPOYUYMPTWEN-GYXFMLPCSA-N
MW483.63 g/mol
LogP5.26
Rot. Bonds11

About (Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 10928987) has the molecular formula C27H33NO5S and a molecular weight of 483.63 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID10928987
Molecular FormulaC27H33NO5S
Molecular Weight483.63 g/mol
Exact Mass483.21
IUPAC Name(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]3C/C=C\CCCC(=O)O)cc2)cc1
InChIInChI=1S/C27H33NO5S/c1-33-23-14-10-19(11-15-23)20-12-16-24(17-13-20)34(31,32)28-27-22-9-8-21(18-22)25(27)6-4-2-3-5-7-26(29)30/h2,4,10-17,21-22,25,27-28H,3,5-9,18H2,1H3,(H,29,30)/b4-2-/t21-,22+,25+,27+/m0/s1
InChIKeySEIPOYUYMPTWEN-GYXFMLPCSA-N
XLogP5.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10767455
(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 58697859
7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
CID 57037315
methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 11060544
4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid
CID 54196660
(Z)-7-[(1R,2R,5S)-2-fluoro-5-[(4-fluorophenyl)sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 15018459
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
(Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10939814
methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate
CID 67929210
(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88657565
methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate
CID 14507247
7-[(1S,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491700

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 10928987) is (Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is COc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]3C/C=C\CCCC(=O)O)cc2)cc1.
What is the InChIKey of (Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is SEIPOYUYMPTWEN-GYXFMLPCSA-N. The full InChI is InChI=1S/C27H33NO5S/c1-33-23-14-10-19(11-15-23)20-12-16-24(17-13-20)34(31,32)28-27-22-9-8-21(18-22)25(27)6-4-2-3-5-7-26(29)30/h2,4,10-17,21-22,25,27-28H,3,5-9,18H2,1H3,(H,29,30)/b4-2-/t21-,22+,25+,27+/m0/s1.
What are the key properties of (Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 483.63 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 10928987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).