3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide

C17H17N5O4S — CID 133442376

IUPAC3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2ccc(Cn3ccnc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O4S/c18-27(25,26)16-3-1-2-15(17(16)22(23)24)20-10-13-4-6-14(7-5-13)11-21-9-8-19-12-21/h1-9,12,20H,10-11H2,(H2,18,25,26)
InChIKeyCUEKUWSCCPTKOY-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.10
Rot. Bonds7

About 3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide

3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide (PubChem CID 133442376) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide
PubChem CID133442376
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2ccc(Cn3ccnc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O4S/c18-27(25,26)16-3-1-2-15(17(16)22(23)24)20-10-13-4-6-14(7-5-13)11-21-9-8-19-12-21/h1-9,12,20H,10-11H2,(H2,18,25,26)
InChIKeyCUEKUWSCCPTKOY-UHFFFAOYSA-N
XLogP2.10
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide (CID 133442376) is 3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide is NS(=O)(=O)c1cccc(NCc2ccc(Cn3ccnc3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide?
The InChIKey is CUEKUWSCCPTKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c18-27(25,26)16-3-1-2-15(17(16)22(23)24)20-10-13-4-6-14(7-5-13)11-21-9-8-19-12-21/h1-9,12,20H,10-11H2,(H2,18,25,26).
What are the key properties of 3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide?
3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide has a molecular weight of 387.42 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 133442376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).