N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide

C17H16N4O4S — CID 40663817

IUPACN-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H16N4O4S/c1-13(14-2-4-15(5-3-14)20-11-10-18-12-20)19-26(24,25)17-8-6-16(7-9-17)21(22)23/h2-13,19H,1H3/t13-/m1/s1
InChIKeyBHKMOWCNDZUTNE-CYBMUJFWSA-N
MW372.41 g/mol
LogP2.82
Rot. Bonds6

About N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide

N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 40663817) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide
PubChem CID40663817
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC NameN-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H16N4O4S/c1-13(14-2-4-15(5-3-14)20-11-10-18-12-20)19-26(24,25)17-8-6-16(7-9-17)21(22)23/h2-13,19H,1H3/t13-/m1/s1
InChIKeyBHKMOWCNDZUTNE-CYBMUJFWSA-N
XLogP2.82
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 7306030
4-chloro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzenesulfonamide
CID 51429093
4-bromo-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]benzenesulfonamide
CID 40663815
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 40663889
3-chloro-4-fluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzenesulfonamide
CID 46799865
1-[4-[(1R)-1-(sulfamoylamino)ethyl]phenyl]imidazole
CID 97088566
3-fluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzenesulfonamide
CID 17441104
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
3-ethoxy-4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzenesulfonamide
CID 7307545
4-bromo-2-chloro-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]benzenesulfonamide
CID 25352209
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]azetidine-1-sulfonamide
CID 166308955

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide (CID 40663817) is N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide is C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is BHKMOWCNDZUTNE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-13(14-2-4-15(5-3-14)20-11-10-18-12-20)19-26(24,25)17-8-6-16(7-9-17)21(22)23/h2-13,19H,1H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide?
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 372.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 40663817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).