2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid

C20H18N2O7S — CID 67669469

IUPAC2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cccc2c1OC1CCC(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C21
InChIInChI=1S/C20H18N2O7S/c1-11(20(23)24)14-3-2-4-15-18-16(9-10-17(18)29-19(14)15)21-30(27,28)13-7-5-12(6-8-13)22(25)26/h2-8,16-18,21H,1,9-10H2,(H,23,24)
InChIKeyHRCGEZJYELKYJR-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.68
Rot. Bonds6

About 2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid

2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid (PubChem CID 67669469) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
PubChem CID67669469
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Name2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cccc2c1OC1CCC(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C21
InChIInChI=1S/C20H18N2O7S/c1-11(20(23)24)14-3-2-4-15-18-16(9-10-17(18)29-19(14)15)21-30(27,28)13-7-5-12(6-8-13)22(25)26/h2-8,16-18,21H,1,9-10H2,(H,23,24)
InChIKeyHRCGEZJYELKYJR-UHFFFAOYSA-N
XLogP2.68
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-fluorophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
CID 67667324
2-[1-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
CID 67667389
(E)-3-[1-[(4-cyanophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
CID 18984899
3-[1-[(4-phenoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
CID 18984835
3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
CID 54355784
2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 67667659
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
2-[[1-[(3-methoxyphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18985061
methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate
CID 139903794
N-(3,4-dihydro-1H-isochromen-1-yl)-4-nitrobenzenesulfonamide
CID 71724192
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
3-[(4-nitrophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66032166

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid (CID 67669469) is 2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid is C=C(C(=O)O)c1cccc2c1OC1CCC(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C21.
What is the InChIKey of 2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is HRCGEZJYELKYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-11(20(23)24)14-3-2-4-15-18-16(9-10-17(18)29-19(14)15)21-30(27,28)13-7-5-12(6-8-13)22(25)26/h2-8,16-18,21H,1,9-10H2,(H,23,24).
What are the key properties of 2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 430.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-nitrophenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 67669469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).