4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide

C15H24ClN2O3S+ — CID 2235572

IUPAC4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCC[NH+]2CCOCC2)c(C)cc1Cl
InChIInChI=1S/C15H23ClN2O3S/c1-12-11-15(13(2)10-14(12)16)22(19,20)17-4-3-5-18-6-8-21-9-7-18/h10-11,17H,3-9H2,1-2H3/p+1
InChIKeyJKNNPLGRPYUOCT-UHFFFAOYSA-O
MW347.89 g/mol
LogP0.54
Rot. Bonds6

About 4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide

4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide (PubChem CID 2235572) has the molecular formula C15H24ClN2O3S+ and a molecular weight of 347.89 g/mol. Its IUPAC name is 4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
PubChem CID2235572
Molecular FormulaC15H24ClN2O3S+
Molecular Weight347.89 g/mol
Exact Mass347.12
IUPAC Name4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCC[NH+]2CCOCC2)c(C)cc1Cl
InChIInChI=1S/C15H23ClN2O3S/c1-12-11-15(13(2)10-14(12)16)22(19,20)17-4-3-5-18-6-8-21-9-7-18/h10-11,17H,3-9H2,1-2H3/p+1
InChIKeyJKNNPLGRPYUOCT-UHFFFAOYSA-O
XLogP0.54
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide (CID 2235572) is 4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCCC[NH+]2CCOCC2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
The InChIKey is JKNNPLGRPYUOCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23ClN2O3S/c1-12-11-15(13(2)10-14(12)16)22(19,20)17-4-3-5-18-6-8-21-9-7-18/h10-11,17H,3-9H2,1-2H3/p+1.
What are the key properties of 4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide?
4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide has a molecular weight of 347.89 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 2235572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).