methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate

C20H26ClNO4S — CID 67929210

IUPACmethyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate
SMILESCOC(=O)CCC/C=C\C1C2CCC(C2)C1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO4S/c1-26-19(23)6-4-2-3-5-18-14-7-8-15(13-14)20(18)22-27(24,25)17-11-9-16(21)10-12-17/h3,5,9-12,14-15,18,20,22H,2,4,6-8,13H2,1H3/b5-3-
InChIKeyBSXMLBWPCNHTLV-HYXAFXHYSA-N
MW411.95 g/mol
LogP3.93
Rot. Bonds8

About methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate

methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate (PubChem CID 67929210) has the molecular formula C20H26ClNO4S and a molecular weight of 411.95 g/mol. Its IUPAC name is methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate
PubChem CID67929210
Molecular FormulaC20H26ClNO4S
Molecular Weight411.95 g/mol
Exact Mass411.13
IUPAC Namemethyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate
SMILESCOC(=O)CCC/C=C\C1C2CCC(C2)C1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO4S/c1-26-19(23)6-4-2-3-5-18-14-7-8-15(13-14)20(18)22-27(24,25)17-11-9-16(21)10-12-17/h3,5,9-12,14-15,18,20,22H,2,4,6-8,13H2,1H3/b5-3-
InChIKeyBSXMLBWPCNHTLV-HYXAFXHYSA-N
XLogP3.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.95
LogP ≤ 53.93
H-Bond Donors ≤ 51
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 methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate with MolForge

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Related Compounds

(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 139764636
methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
CID 57214613
methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
CID 57205892
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
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate
CID 15670456
(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670384
(Z)-6-[(1R,2R,3S,4S)-3-[[(3,4-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 142042433
methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate
CID 14507247
methyl (1S,2S,3S,4R)-7-(4-bromophenyl)sulfonyl-3-[(Z)-6-methoxy-6-oxohex-1-enyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 177436642
(Z)-6-[(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670420
(Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 67864093

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate?
The IUPAC name of methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate (CID 67929210) is methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate.
What is the SMILES notation for methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate?
The canonical SMILES for methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate is COC(=O)CCC/C=C\C1C2CCC(C2)C1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate?
The InChIKey is BSXMLBWPCNHTLV-HYXAFXHYSA-N. The full InChI is InChI=1S/C20H26ClNO4S/c1-26-19(23)6-4-2-3-5-18-14-7-8-15(13-14)20(18)22-27(24,25)17-11-9-16(21)10-12-17/h3,5,9-12,14-15,18,20,22H,2,4,6-8,13H2,1H3/b5-3-.
What are the key properties of methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate?
methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate has a molecular weight of 411.95 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate is sourced from PubChem (CID 67929210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).