N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide

C17H18N2O5S — CID 135074664

IUPACN-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(/C=C/CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O5S/c1-24-16-9-5-14(6-10-16)4-2-3-13-18-25(22,23)17-11-7-15(8-12-17)19(20)21/h2,4-12,18H,3,13H2,1H3/b4-2+
InChIKeyBQJPMWAOQBNHOA-DUXPYHPUSA-N
MW362.41 g/mol
LogP2.99
Rot. Bonds8

About N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide

N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide (PubChem CID 135074664) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide
PubChem CID135074664
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC NameN-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(/C=C/CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O5S/c1-24-16-9-5-14(6-10-16)4-2-3-13-18-25(22,23)17-11-7-15(8-12-17)19(20)21/h2,4-12,18H,3,13H2,1H3/b4-2+
InChIKeyBQJPMWAOQBNHOA-DUXPYHPUSA-N
XLogP2.99
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide (CID 135074664) is N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide is COc1ccc(/C=C/CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide?
The InChIKey is BQJPMWAOQBNHOA-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-24-16-9-5-14(6-10-16)4-2-3-13-18-25(22,23)17-11-7-15(8-12-17)19(20)21/h2,4-12,18H,3,13H2,1H3/b4-2+.
What are the key properties of N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide?
N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide has a molecular weight of 362.41 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 135074664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).