N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide

C22H22N2O6S — CID 11385193

IUPACN-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide
SMILESC=CC(OCc1ccccc1)N(CCc1ccco1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N2O6S/c1-2-22(30-17-18-7-4-3-5-8-18)23(15-14-20-9-6-16-29-20)31(27,28)21-12-10-19(11-13-21)24(25)26/h2-13,16,22H,1,14-15,17H2
InChIKeyPNTWRSSDXIVVEF-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.15
Rot. Bonds11

About N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide

N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide (PubChem CID 11385193) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide
PubChem CID11385193
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC NameN-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide
SMILESC=CC(OCc1ccccc1)N(CCc1ccco1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N2O6S/c1-2-22(30-17-18-7-4-3-5-8-18)23(15-14-20-9-6-16-29-20)31(27,28)21-12-10-19(11-13-21)24(25)26/h2-13,16,22H,1,14-15,17H2
InChIKeyPNTWRSSDXIVVEF-UHFFFAOYSA-N
XLogP4.15
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide (CID 11385193) is N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide is C=CC(OCc1ccccc1)N(CCc1ccco1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide?
The InChIKey is PNTWRSSDXIVVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-2-22(30-17-18-7-4-3-5-8-18)23(15-14-20-9-6-16-29-20)31(27,28)21-12-10-19(11-13-21)24(25)26/h2-13,16,22H,1,14-15,17H2.
What are the key properties of N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide?
N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide has a molecular weight of 442.49 g/mol, XLogP of 4.15, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 11385193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).