4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide

C11H11ClN4O4S — CID 40559388

IUPAC4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCCc2cnc[nH]2)ccc1Cl
InChIInChI=1S/C11H11ClN4O4S/c12-10-2-1-9(5-11(10)16(17)18)21(19,20)15-4-3-8-6-13-7-14-8/h1-2,5-7,15H,3-4H2,(H,13,14)
InChIKeyDVIZEMVGMHWAFQ-UHFFFAOYSA-N
MW330.75 g/mol
LogP1.49
Rot. Bonds6

About 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide

4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 40559388) has the molecular formula C11H11ClN4O4S and a molecular weight of 330.75 g/mol. Its IUPAC name is 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID40559388
Molecular FormulaC11H11ClN4O4S
Molecular Weight330.75 g/mol
Exact Mass330.02
IUPAC Name4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCCc2cnc[nH]2)ccc1Cl
InChIInChI=1S/C11H11ClN4O4S/c12-10-2-1-9(5-11(10)16(17)18)21(19,20)15-4-3-8-6-13-7-14-8/h1-2,5-7,15H,3-4H2,(H,13,14)
InChIKeyDVIZEMVGMHWAFQ-UHFFFAOYSA-N
XLogP1.49
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 4878966
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364
3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide
CID 65231464
3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231599
4-(aminomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231853
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
2,5-dichloro-N-[2-(1H-imidazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 65231103
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
N-[2-(1H-imidazol-5-yl)ethyl]-1-methylpyrrole-3-sulfonamide
CID 65231514
4-[2-(1H-imidazol-5-yl)ethylsulfamoyl]benzamide
CID 65231463

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide (CID 40559388) is 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCCc2cnc[nH]2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is DVIZEMVGMHWAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O4S/c12-10-2-1-9(5-11(10)16(17)18)21(19,20)15-4-3-8-6-13-7-14-8/h1-2,5-7,15H,3-4H2,(H,13,14).
What are the key properties of 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 330.75 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 40559388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).