4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide

C9H16ClN3O2S — CID 116816269

IUPAC4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NCCc1cnc[nH]1
InChIInChI=1S/C9H16ClN3O2S/c10-4-1-2-6-16(14,15)13-5-3-9-7-11-8-12-9/h7-8,13H,1-6H2,(H,11,12)
InChIKeySASDLGRXTQHBGQ-UHFFFAOYSA-N
MW265.77 g/mol
LogP0.89
Rot. Bonds8

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

4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide (PubChem CID 116816269) has the molecular formula C9H16ClN3O2S and a molecular weight of 265.77 g/mol. Its IUPAC name is 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide
PubChem CID116816269
Molecular FormulaC9H16ClN3O2S
Molecular Weight265.77 g/mol
Exact Mass265.07
IUPAC Name4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NCCc1cnc[nH]1
InChIInChI=1S/C9H16ClN3O2S/c10-4-1-2-6-16(14,15)13-5-3-9-7-11-8-12-9/h7-8,13H,1-6H2,(H,11,12)
InChIKeySASDLGRXTQHBGQ-UHFFFAOYSA-N
XLogP0.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(ethylamino)-N-[2-(1H-imidazol-5-yl)ethyl]propane-1-sulfonamide
CID 106066548
4,4,4-trifluoro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide
CID 83059991
2-[2-(1H-imidazol-5-yl)ethylsulfamoyl]acetic acid
CID 65231882
methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate
CID 65231275
N-[2-(1H-imidazol-5-yl)ethyl]prop-2-ene-1-sulfonamide
CID 79673996
N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butane-1-sulfonamide
CID 18314087
2-(2-aminophenoxy)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide
CID 65230784
3-(1H-imidazol-5-yl)-N-methylpropane-1-sulfonamide
CID 18682699
N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide
CID 106069679
2-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-thiazole-5-sulfonamide
CID 65231952
5-(4-chlorobutylsulfonyl)-1H-imidazole
CID 57119897
1-(4-chlorophenyl)-N-[4-(1H-imidazol-5-yl)butyl]methanesulfonamide
CID 11278861

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide (CID 116816269) is 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide is O=S(=O)(CCCCCl)NCCc1cnc[nH]1.
What is the InChIKey of 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide?
The InChIKey is SASDLGRXTQHBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2S/c10-4-1-2-6-16(14,15)13-5-3-9-7-11-8-12-9/h7-8,13H,1-6H2,(H,11,12).
What are the key properties of 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide?
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide has a molecular weight of 265.77 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 116816269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).