7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid

C18H23NO4S2 — CID 54072046

IUPAC7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@@H]2S[C@@H]2C[C@@H]1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23NO4S2/c20-17(21)11-7-2-1-6-10-14-15(12-16-18(14)24-16)19-25(22,23)13-8-4-3-5-9-13/h1,3-6,8-9,14-16,18-19H,2,7,10-12H2,(H,20,21)/t14-,15+,16-,18+/m1/s1
InChIKeyMHCZHBYADWKMCQ-HPFXQQBRSA-N
MW381.52 g/mol
LogP3.04
Rot. Bonds9

About 7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid

7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid (PubChem CID 54072046) has the molecular formula C18H23NO4S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
PubChem CID54072046
Molecular FormulaC18H23NO4S2
Molecular Weight381.52 g/mol
Exact Mass381.11
IUPAC Name7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@@H]2S[C@@H]2C[C@@H]1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23NO4S2/c20-17(21)11-7-2-1-6-10-14-15(12-16-18(14)24-16)19-25(22,23)13-8-4-3-5-9-13/h1,3-6,8-9,14-16,18-19H,2,7,10-12H2,(H,20,21)/t14-,15+,16-,18+/m1/s1
InChIKeyMHCZHBYADWKMCQ-HPFXQQBRSA-N
XLogP3.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.04
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate
CID 14507247
(Z)-7-[(1R,2R,5S)-2-fluoro-5-[(4-fluorophenyl)sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 15018459
(Z)-6-[3-(benzenesulfonamido)-1-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 67929197
(Z)-9-(benzenesulfonamido)non-5-enoic acid
CID 15052909
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
(E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid
CID 18797896
7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
CID 57037315
[(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate
CID 15018451
(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
(E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid
CID 10408509
7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54468717
(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 58697859

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid (CID 54072046) is 7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1[C@@H]2S[C@@H]2C[C@@H]1NS(=O)(=O)c1ccccc1.
What is the InChIKey of 7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid?
The InChIKey is MHCZHBYADWKMCQ-HPFXQQBRSA-N. The full InChI is InChI=1S/C18H23NO4S2/c20-17(21)11-7-2-1-6-10-14-15(12-16-18(14)24-16)19-25(22,23)13-8-4-3-5-9-13/h1,3-6,8-9,14-16,18-19H,2,7,10-12H2,(H,20,21)/t14-,15+,16-,18+/m1/s1.
What are the key properties of 7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid?
7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid has a molecular weight of 381.52 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54072046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).