3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide

C10H11N5O4S — CID 115993693

IUPAC3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCc2ncc[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O4S/c11-7-2-1-3-8(10(7)15(16)17)20(18,19)14-6-9-12-4-5-13-9/h1-5,14H,6,11H2,(H,12,13)
InChIKeyCSDLGMGUVJLMSA-UHFFFAOYSA-N
MW297.30 g/mol
LogP0.38
Rot. Bonds5

About 3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide

3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide (PubChem CID 115993693) has the molecular formula C10H11N5O4S and a molecular weight of 297.30 g/mol. Its IUPAC name is 3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide
PubChem CID115993693
Molecular FormulaC10H11N5O4S
Molecular Weight297.30 g/mol
Exact Mass297.05
IUPAC Name3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCc2ncc[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O4S/c11-7-2-1-3-8(10(7)15(16)17)20(18,19)14-6-9-12-4-5-13-9/h1-5,14H,6,11H2,(H,12,13)
InChIKeyCSDLGMGUVJLMSA-UHFFFAOYSA-N
XLogP0.38
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 115993512
2-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzenesulfonamide
CID 64531575
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
4-amino-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64518015
3-chloro-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64532116
2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64525744
3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993741
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993516
3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
CID 64530894
3-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82847849
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
2-(ethylaminomethyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 106069257

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide (CID 115993693) is 3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide is Nc1cccc(S(=O)(=O)NCc2ncc[nH]2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide?
The InChIKey is CSDLGMGUVJLMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S/c11-7-2-1-3-8(10(7)15(16)17)20(18,19)14-6-9-12-4-5-13-9/h1-5,14H,6,11H2,(H,12,13).
What are the key properties of 3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide?
3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide has a molecular weight of 297.30 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).