(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C24H35NO4S — CID 14396193

IUPAC(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCCc1ccc(S(=O)(=O)NC2C(C/C=C/CCCC(=O)O)CC3CC2C3(C)C)cc1
InChIInChI=1S/C24H35NO4S/c1-4-17-11-13-20(14-12-17)30(28,29)25-23-18(9-7-5-6-8-10-22(26)27)15-19-16-21(23)24(19,2)3/h5,7,11-14,18-19,21,23,25H,4,6,8-10,15-16H2,1-3H3,(H,26,27)/b7-5+
InChIKeyHDQIQAKHFHUGIZ-FNORWQNLSA-N
MW433.61 g/mol
LogP4.78
Rot. Bonds10

About (E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 14396193) has the molecular formula C24H35NO4S and a molecular weight of 433.61 g/mol. Its IUPAC name is (E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID14396193
Molecular FormulaC24H35NO4S
Molecular Weight433.61 g/mol
Exact Mass433.23
IUPAC Name(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCCc1ccc(S(=O)(=O)NC2C(C/C=C/CCCC(=O)O)CC3CC2C3(C)C)cc1
InChIInChI=1S/C24H35NO4S/c1-4-17-11-13-20(14-12-17)30(28,29)25-23-18(9-7-5-6-8-10-22(26)27)15-19-16-21(23)24(19,2)3/h5,7,11-14,18-19,21,23,25H,4,6,8-10,15-16H2,1-3H3,(H,26,27)/b7-5+
InChIKeyHDQIQAKHFHUGIZ-FNORWQNLSA-N
XLogP4.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.61
LogP ≤ 54.78
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'}

Analyze (E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid with MolForge

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Related Compounds

sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
CID 67871779
N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide
CID 67871217
N-[(1R,2R,3S,5S)-6,6-dimethyl-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide
CID 67871775
7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 57096829
(Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 59032840
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54168155
7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
CID 57037315
N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide
CID 59889995
N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide
CID 11728477
(Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 11091552
(Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 67705181

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 14396193) is (E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CCc1ccc(S(=O)(=O)NC2C(C/C=C/CCCC(=O)O)CC3CC2C3(C)C)cc1.
What is the InChIKey of (E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is HDQIQAKHFHUGIZ-FNORWQNLSA-N. The full InChI is InChI=1S/C24H35NO4S/c1-4-17-11-13-20(14-12-17)30(28,29)25-23-18(9-7-5-6-8-10-22(26)27)15-19-16-21(23)24(19,2)3/h5,7,11-14,18-19,21,23,25H,4,6,8-10,15-16H2,1-3H3,(H,26,27)/b7-5+.
What are the key properties of (E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 433.61 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 14396193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).