N-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide

C29H32N4O5S — CID 24825351

IUPACN-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2[nH]c(-c3cccc([N+](=O)[O-])c3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H32N4O5S/c1-3-4-5-7-21-10-16-26(17-11-21)39(36,37)30-19-18-27-28(22-12-14-25(38-2)15-13-22)32-29(31-27)23-8-6-9-24(20-23)33(34)35/h6,8-17,20,30H,3-5,7,18-19H2,1-2H3,(H,31,32)
InChIKeyFGXOCWPJGAEBJD-UHFFFAOYSA-N
MW548.67 g/mol
LogP5.91
Rot. Bonds13

About N-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide

N-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide (PubChem CID 24825351) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide
PubChem CID24825351
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC NameN-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2[nH]c(-c3cccc([N+](=O)[O-])c3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H32N4O5S/c1-3-4-5-7-21-10-16-26(17-11-21)39(36,37)30-19-18-27-28(22-12-14-25(38-2)15-13-22)32-29(31-27)23-8-6-9-24(20-23)33(34)35/h6,8-17,20,30H,3-5,7,18-19H2,1-2H3,(H,31,32)
InChIKeyFGXOCWPJGAEBJD-UHFFFAOYSA-N
XLogP5.91
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide (CID 24825351) is N-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2[nH]c(-c3cccc([N+](=O)[O-])c3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide?
The InChIKey is FGXOCWPJGAEBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-3-4-5-7-21-10-16-26(17-11-21)39(36,37)30-19-18-27-28(22-12-14-25(38-2)15-13-22)32-29(31-27)23-8-6-9-24(20-23)33(34)35/h6,8-17,20,30H,3-5,7,18-19H2,1-2H3,(H,31,32).
What are the key properties of N-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide?
N-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide has a molecular weight of 548.67 g/mol, XLogP of 5.91, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 24825351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).