4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid

C22H25NO6S — CID 18984938

IUPAC4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
SMILESO=C(O)CCCc1cccc2c1OC1CC(O)C(CNS(=O)(=O)c3ccccc3)C21
InChIInChI=1S/C22H25NO6S/c24-18-12-19-21(17(18)13-23-30(27,28)15-8-2-1-3-9-15)16-10-4-6-14(22(16)29-19)7-5-11-20(25)26/h1-4,6,8-10,17-19,21,23-24H,5,7,11-13H2,(H,25,26)
InChIKeyAKVUMTFNAUWHGN-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.30
Rot. Bonds8

About 4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid

4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid (PubChem CID 18984938) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
PubChem CID18984938
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
SMILESO=C(O)CCCc1cccc2c1OC1CC(O)C(CNS(=O)(=O)c3ccccc3)C21
InChIInChI=1S/C22H25NO6S/c24-18-12-19-21(17(18)13-23-30(27,28)15-8-2-1-3-9-15)16-10-4-6-14(22(16)29-19)7-5-11-20(25)26/h1-4,6,8-10,17-19,21,23-24H,5,7,11-13H2,(H,25,26)
InChIKeyAKVUMTFNAUWHGN-UHFFFAOYSA-N
XLogP2.30
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 18984934
3-[2-hydroxy-1-[(4-iodophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
CID 18985063
methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
CID 118533906
2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
CID 67669461
4-[(1R,2R,3aS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 146426528
4-[(1R,2R)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 129238985
4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 101022181
3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
CID 18984835
3-[(2R)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
CID 144555068
N-(2,5-dihydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)benzenesulfonamide
CID 77333168
3-[(1R)-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxypent-1-enyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
CID 91533435
2-[[(1R,2R,3aS,8bR)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 154481673

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The IUPAC name of 4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid (CID 18984938) is 4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid.
What is the SMILES notation for 4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The canonical SMILES for 4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid is O=C(O)CCCc1cccc2c1OC1CC(O)C(CNS(=O)(=O)c3ccccc3)C21.
What is the InChIKey of 4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The InChIKey is AKVUMTFNAUWHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c24-18-12-19-21(17(18)13-23-30(27,28)15-8-2-1-3-9-15)16-10-4-6-14(22(16)29-19)7-5-11-20(25)26/h1-4,6,8-10,17-19,21,23-24H,5,7,11-13H2,(H,25,26).
What are the key properties of 4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid has a molecular weight of 431.51 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonamidomethyl)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid is sourced from PubChem (CID 18984938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).