N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide

C21H18N2O6S — CID 56528869

IUPACN-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C21H18N2O6S/c1-2-30(27,28)22-17-7-3-15(4-8-17)20(24)13-11-19-12-14-21(29-19)16-5-9-18(10-6-16)23(25)26/h3-14,22H,2H2,1H3/b13-11+
InChIKeyKEUDGSNIOBTAHC-ACCUITESSA-N
MW426.45 g/mol
LogP4.51
Rot. Bonds8

About N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide

N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide (PubChem CID 56528869) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide
PubChem CID56528869
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC NameN-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C21H18N2O6S/c1-2-30(27,28)22-17-7-3-15(4-8-17)20(24)13-11-19-12-14-21(29-19)16-5-9-18(10-6-16)23(25)26/h3-14,22H,2H2,1H3/b13-11+
InChIKeyKEUDGSNIOBTAHC-ACCUITESSA-N
XLogP4.51
TPSA119.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
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

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
(E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19558979
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102
methyl 2-[5-[(E)-3-[4-(ethylsulfonylamino)phenyl]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 56583518
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265
2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid
CID 16959797
(E)-1-(2-nitrophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19561002
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 5350565
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4985952
(E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 11306657

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide (CID 56528869) is N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide?
The InChIKey is KEUDGSNIOBTAHC-ACCUITESSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-2-30(27,28)22-17-7-3-15(4-8-17)20(24)13-11-19-12-14-21(29-19)16-5-9-18(10-6-16)23(25)26/h3-14,22H,2H2,1H3/b13-11+.
What are the key properties of N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide?
N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide has a molecular weight of 426.45 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 56528869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).