N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide

C18H18N4O4S — CID 7306030

IUPACN-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H18N4O4S/c1-13-3-6-17(22(23)24)11-18(13)27(25,26)20-14(2)15-4-7-16(8-5-15)21-10-9-19-12-21/h3-12,14,20H,1-2H3/t14-/m1/s1
InChIKeyIRXGFWCBPCVAFK-CQSZACIVSA-N
MW386.43 g/mol
LogP3.13
Rot. Bonds6

About N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide

N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 7306030) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID7306030
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H18N4O4S/c1-13-3-6-17(22(23)24)11-18(13)27(25,26)20-14(2)15-4-7-16(8-5-15)21-10-9-19-12-21/h3-12,14,20H,1-2H3/t14-/m1/s1
InChIKeyIRXGFWCBPCVAFK-CQSZACIVSA-N
XLogP3.13
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.13
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'}

Analyze N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 40663817
N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43910093
N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2920405
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
4-bromo-2-chloro-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]benzenesulfonamide
CID 25352209
1-[4-[(1R)-1-(sulfamoylamino)ethyl]phenyl]imidazole
CID 97088566
N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 92676674
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
3-fluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzenesulfonamide
CID 17441104
N-[1-(2-chlorophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 55352429

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide (CID 7306030) is N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is IRXGFWCBPCVAFK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-13-3-6-17(22(23)24)11-18(13)27(25,26)20-14(2)15-4-7-16(8-5-15)21-10-9-19-12-21/h3-12,14,20H,1-2H3/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 386.43 g/mol, XLogP of 3.13, 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]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 7306030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).