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

C21H29NO5S — CID 11004079

IUPAC(Z)-7-[(1S,2R,3R,4R)-3-[(4-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C21H29NO5S/c1-27-17-10-12-18(13-11-17)28(25,26)22-21-16-9-8-15(14-16)19(21)6-4-2-3-5-7-20(23)24/h2,4,10-13,15-16,19,21-22H,3,5-9,14H2,1H3,(H,23,24)/b4-2-/t15-,16+,19+,21+/m0/s1
InChIKeyVCOYWENAIWGYDI-ZKMBTSHHSA-N
MW407.53 g/mol
LogP3.59
Rot. Bonds10

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

(Z)-7-[(1S,2R,3R,4R)-3-[(4-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 11004079) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3R,4R)-3-[(4-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2R,3R,4R)-3-[(4-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID11004079
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name(Z)-7-[(1S,2R,3R,4R)-3-[(4-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C21H29NO5S/c1-27-17-10-12-18(13-11-17)28(25,26)22-21-16-9-8-15(14-16)19(21)6-4-2-3-5-7-20(23)24/h2,4,10-13,15-16,19,21-22H,3,5-9,14H2,1H3,(H,23,24)/b4-2-/t15-,16+,19+,21+/m0/s1
InChIKeyVCOYWENAIWGYDI-ZKMBTSHHSA-N
XLogP3.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.59
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R,3R,4R)-3-[(4-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2R,3R,4R)-3-[(4-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 11004079) is (Z)-7-[(1S,2R,3R,4R)-3-[(4-methoxyphenyl)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-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2R,3R,4R)-3-[(4-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is COc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)cc1.
What is the InChIKey of (Z)-7-[(1S,2R,3R,4R)-3-[(4-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is VCOYWENAIWGYDI-ZKMBTSHHSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-27-17-10-12-18(13-11-17)28(25,26)22-21-16-9-8-15(14-16)19(21)6-4-2-3-5-7-20(23)24/h2,4,10-13,15-16,19,21-22H,3,5-9,14H2,1H3,(H,23,24)/b4-2-/t15-,16+,19+,21+/m0/s1.
What are the key properties of (Z)-7-[(1S,2R,3R,4R)-3-[(4-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1S,2R,3R,4R)-3-[(4-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 407.53 g/mol, XLogP of 3.59, 10 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-methoxyphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 11004079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).