5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide

C21H27ClN2O3S — CID 16892910

IUPAC5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCCCCN1CCOC(c2ccccc2)C1
InChIInChI=1S/C21H27ClN2O3S/c1-17-9-10-19(22)15-21(17)28(25,26)23-11-5-6-12-24-13-14-27-20(16-24)18-7-3-2-4-8-18/h2-4,7-10,15,20,23H,5-6,11-14,16H2,1H3
InChIKeyZPKCFEPKCZHEIC-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.78
Rot. Bonds8

About 5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide

5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide (PubChem CID 16892910) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide
PubChem CID16892910
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCCCCN1CCOC(c2ccccc2)C1
InChIInChI=1S/C21H27ClN2O3S/c1-17-9-10-19(22)15-21(17)28(25,26)23-11-5-6-12-24-13-14-27-20(16-24)18-7-3-2-4-8-18/h2-4,7-10,15,20,23H,5-6,11-14,16H2,1H3
InChIKeyZPKCFEPKCZHEIC-UHFFFAOYSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide (CID 16892910) is 5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide is Cc1ccc(Cl)cc1S(=O)(=O)NCCCCN1CCOC(c2ccccc2)C1.
What is the InChIKey of 5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide?
The InChIKey is ZPKCFEPKCZHEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-17-9-10-19(22)15-21(17)28(25,26)23-11-5-6-12-24-13-14-27-20(16-24)18-7-3-2-4-8-18/h2-4,7-10,15,20,23H,5-6,11-14,16H2,1H3.
What are the key properties of 5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide?
5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide has a molecular weight of 422.98 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 16892910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).