(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

C19H24BrNO4S — CID 139764636

IUPAC(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C19H24BrNO4S/c20-15-5-4-6-16(12-15)26(24,25)21-19-14-10-9-13(11-14)17(19)7-2-1-3-8-18(22)23/h2,4-7,12-14,17,19,21H,1,3,8-11H2,(H,22,23)/b7-2-/t13-,14+,17+,19+/m1/s1
InChIKeyNKPIXZCACXHOEV-HEFXLBMTSA-N
MW442.38 g/mol
LogP3.95
Rot. Bonds8

About (Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (PubChem CID 139764636) has the molecular formula C19H24BrNO4S and a molecular weight of 442.38 g/mol. Its IUPAC name is (Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
PubChem CID139764636
Molecular FormulaC19H24BrNO4S
Molecular Weight442.38 g/mol
Exact Mass441.06
IUPAC Name(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C19H24BrNO4S/c20-15-5-4-6-16(12-15)26(24,25)21-19-14-10-9-13(11-14)17(19)7-2-1-3-8-18(22)23/h2,4-7,12-14,17,19,21H,1,3,8-11H2,(H,22,23)/b7-2-/t13-,14+,17+,19+/m1/s1
InChIKeyNKPIXZCACXHOEV-HEFXLBMTSA-N
XLogP3.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (CID 139764636) is (Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is O=C(O)CCC/C=C\[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of (Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The InChIKey is NKPIXZCACXHOEV-HEFXLBMTSA-N. The full InChI is InChI=1S/C19H24BrNO4S/c20-15-5-4-6-16(12-15)26(24,25)21-19-14-10-9-13(11-14)17(19)7-2-1-3-8-18(22)23/h2,4-7,12-14,17,19,21H,1,3,8-11H2,(H,22,23)/b7-2-/t13-,14+,17+,19+/m1/s1.
What are the key properties of (Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid has a molecular weight of 442.38 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is sourced from PubChem (CID 139764636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).