methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate

C20H27NO4S — CID 14507247

IUPACmethyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1[C@@H]2C[C@@H]2C[C@@H]1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H27NO4S/c1-25-20(22)12-8-3-2-7-11-17-18-13-15(18)14-19(17)21-26(23,24)16-9-5-4-6-10-16/h2,4-7,9-10,15,17-19,21H,3,8,11-14H2,1H3/b7-2-/t15-,17+,18-,19+/m1/s1
InChIKeyHXGNKEKSHUSGEJ-ZHAWDCQOSA-N
MW377.51 g/mol
LogP3.28
Rot. Bonds9

About methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate (PubChem CID 14507247) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate
PubChem CID14507247
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Namemethyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1[C@@H]2C[C@@H]2C[C@@H]1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H27NO4S/c1-25-20(22)12-8-3-2-7-11-17-18-13-15(18)14-19(17)21-26(23,24)16-9-5-4-6-10-16/h2,4-7,9-10,15,17-19,21H,3,8,11-14H2,1H3/b7-2-/t15-,17+,18-,19+/m1/s1
InChIKeyHXGNKEKSHUSGEJ-ZHAWDCQOSA-N
XLogP3.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.28
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)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate
CID 15018451
7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
CID 54072046
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
[(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate
CID 57306408
(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-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 58697860
methyl (Z)-6-[(1R,2S,5R)-2-(benzenesulfonamidomethyl)-5-fluorocyclopentyl]hex-4-enoate
CID 67916513
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 6434686
methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 22613238
methyl 8-phenyloct-5-enoate
CID 54063432
methyl (Z)-7-[(1R,2R,3R,5S)-3-amino-5-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 90434779

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate (CID 14507247) is methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1[C@@H]2C[C@@H]2C[C@@H]1NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate?
The InChIKey is HXGNKEKSHUSGEJ-ZHAWDCQOSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-25-20(22)12-8-3-2-7-11-17-18-13-15(18)14-19(17)21-26(23,24)16-9-5-4-6-10-16/h2,4-7,9-10,15,17-19,21H,3,8,11-14H2,1H3/b7-2-/t15-,17+,18-,19+/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate has a molecular weight of 377.51 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate is sourced from PubChem (CID 14507247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).