4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide

C23H26N4O5S — CID 87332193

IUPAC4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H26N4O5S/c1-17(28)8-4-2-7-11-21(23-24-16-22(25-23)18-9-5-3-6-10-18)26-33(31,32)20-14-12-19(13-15-20)27(29)30/h3,5-6,9-10,12-16,21,26H,2,4,7-8,11H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyPNGOUMKBMCDRDH-NRFANRHFSA-N
MW470.55 g/mol
LogP4.54
Rot. Bonds12

About 4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide

4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide (PubChem CID 87332193) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
PubChem CID87332193
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H26N4O5S/c1-17(28)8-4-2-7-11-21(23-24-16-22(25-23)18-9-5-3-6-10-18)26-33(31,32)20-14-12-19(13-15-20)27(29)30/h3,5-6,9-10,12-16,21,26H,2,4,7-8,11H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyPNGOUMKBMCDRDH-NRFANRHFSA-N
XLogP4.54
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.54
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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Related Compounds

(S)-4-cyano-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)benzenesulfonamide
CID 44590027
(S)-3-cyano-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)benzenesulfonamide
CID 44590028
(S)-2-cyano-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)benzenesulfonamide
CID 44590116
(S)-3-nitro-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)benzenesulfonamide
CID 44590117
(S)-3-fluoro-4-nitro-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)benzenesulfonamide
CID 44590119
(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid
CID 44574124
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155518680
N-[[4-(2-amino-1H-imidazol-5-yl)phenyl]methyl]-2-[4-(benzenesulfonamido)phenyl]acetamide
CID 172916337
N-{4-[(4-methyl-2-phenyl-1H-imidazol-1-yl)sulfonyl]phenyl}acetamide
CID 6500432
1-[3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 99802875
2-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 67267788
3-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]benzenesulfonamide;2,2,2-trifluoroacetate
CID 67268035

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide (CID 87332193) is 4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
The InChIKey is PNGOUMKBMCDRDH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-17(28)8-4-2-7-11-21(23-24-16-22(25-23)18-9-5-3-6-10-18)26-33(31,32)20-14-12-19(13-15-20)27(29)30/h3,5-6,9-10,12-16,21,26H,2,4,7-8,11H2,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of 4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide?
4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide has a molecular weight of 470.55 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzenesulfonamide is sourced from PubChem (CID 87332193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).