3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide

C15H20FN3O2S — CID 71997436

IUPAC3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCn2ccnc2C)cc1F
InChIInChI=1S/C15H20FN3O2S/c1-12-5-6-14(11-15(12)16)22(20,21)18-7-3-4-9-19-10-8-17-13(19)2/h5-6,8,10-11,18H,3-4,7,9H2,1-2H3
InChIKeyKCMQKBKKAQELEO-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.40
Rot. Bonds7

About 3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide

3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide (PubChem CID 71997436) has the molecular formula C15H20FN3O2S and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide
PubChem CID71997436
Molecular FormulaC15H20FN3O2S
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC Name3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCn2ccnc2C)cc1F
InChIInChI=1S/C15H20FN3O2S/c1-12-5-6-14(11-15(12)16)22(20,21)18-7-3-4-9-19-10-8-17-13(19)2/h5-6,8,10-11,18H,3-4,7,9H2,1-2H3
InChIKeyKCMQKBKKAQELEO-UHFFFAOYSA-N
XLogP2.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 39634777
4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
CID 55819839
5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide
CID 56790972
1-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 46971443
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
5-chloro-N-[3-(2-methylimidazol-1-yl)propyl]thiophene-2-sulfonamide
CID 56684506
N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide
CID 43598658
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
4-(2-methylimidazol-1-yl)butane-1-sulfonic acid
CID 71342023
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide
CID 39632696
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66171813

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide (CID 71997436) is 3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCn2ccnc2C)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide?
The InChIKey is KCMQKBKKAQELEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2S/c1-12-5-6-14(11-15(12)16)22(20,21)18-7-3-4-9-19-10-8-17-13(19)2/h5-6,8,10-11,18H,3-4,7,9H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide?
3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide has a molecular weight of 325.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 71997436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).