(Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C28H32N2O4S — CID 10767455

IUPAC(Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2cc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C28H32N2O4S/c31-27(32)11-7-2-1-6-10-24-20-12-13-22(16-20)28(24)30-35(33,34)23-15-14-21-17-25(29-26(21)18-23)19-8-4-3-5-9-19/h1,3-6,8-9,14-15,17-18,20,22,24,28-30H,2,7,10-13,16H2,(H,31,32)/b6-1-/t20-,22+,24+,28+/m0/s1
InChIKeyZXYKMMPSNMXKBO-WPKXVAIUSA-N
MW492.64 g/mol
LogP5.73
Rot. Bonds10

About (Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 10767455) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID10767455
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name(Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2cc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C28H32N2O4S/c31-27(32)11-7-2-1-6-10-24-20-12-13-22(16-20)28(24)30-35(33,34)23-15-14-21-17-25(29-26(21)18-23)19-8-4-3-5-9-19/h1,3-6,8-9,14-15,17-18,20,22,24,28-30H,2,7,10-13,16H2,(H,31,32)/b6-1-/t20-,22+,24+,28+/m0/s1
InChIKeyZXYKMMPSNMXKBO-WPKXVAIUSA-N
XLogP5.73
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 58697859
(Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10939814
(E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid
CID 18797896
(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 139764636
(Z)-7-[(1R,2R,5S)-2-fluoro-5-[(4-fluorophenyl)sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 15018459
4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid
CID 54196660
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
7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
CID 57037315
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54028185
7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
CID 54072046
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2cc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of (Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is ZXYKMMPSNMXKBO-WPKXVAIUSA-N. The full InChI is InChI=1S/C28H32N2O4S/c31-27(32)11-7-2-1-6-10-24-20-12-13-22(16-20)28(24)30-35(33,34)23-15-14-21-17-25(29-26(21)18-23)19-8-4-3-5-9-19/h1,3-6,8-9,14-15,17-18,20,22,24,28-30H,2,7,10-13,16H2,(H,31,32)/b6-1-/t20-,22+,24+,28+/m0/s1.
What are the key properties of (Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 492.64 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 10767455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).