4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide

C13H17ClN3O2S+ — CID 50876607

IUPAC4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCC[n+]2cc[nH]c2)ccc1Cl
InChIInChI=1S/C13H16ClN3O2S/c1-11-9-12(3-4-13(11)14)20(18,19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3/p+1
InChIKeyYTSOQXWGPBKCKI-UHFFFAOYSA-O
MW314.82 g/mol
LogP1.63
Rot. Bonds6

About 4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide

4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide (PubChem CID 50876607) has the molecular formula C13H17ClN3O2S+ and a molecular weight of 314.82 g/mol. Its IUPAC name is 4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide
PubChem CID50876607
Molecular FormulaC13H17ClN3O2S+
Molecular Weight314.82 g/mol
Exact Mass314.07
IUPAC Name4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCC[n+]2cc[nH]c2)ccc1Cl
InChIInChI=1S/C13H16ClN3O2S/c1-11-9-12(3-4-13(11)14)20(18,19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3/p+1
InChIKeyYTSOQXWGPBKCKI-UHFFFAOYSA-O
XLogP1.63
TPSA65.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689
4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 113098372
4-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113102776
4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide
CID 82294521
4-chloro-N,3-dimethylbenzenesulfonamide
CID 50876568
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
4-chloro-3-methylbenzenesulfonohydrazide
CID 82079936
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3,4-dimethylbenzenesulfonamide
CID 22207421
4-chloro-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 113083568
4-chloro-N-[2-(3-chlorophenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113099484
4-chloro-N-[2-[2-methoxyethyl(methylsulfonyl)amino]ethyl]-3-methylbenzenesulfonamide
CID 113066039

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide (CID 50876607) is 4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCC[n+]2cc[nH]c2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide?
The InChIKey is YTSOQXWGPBKCKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16ClN3O2S/c1-11-9-12(3-4-13(11)14)20(18,19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3/p+1.
What are the key properties of 4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide?
4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide has a molecular weight of 314.82 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 50876607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).