2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide

C16H18ClNO3S — CID 46644070

IUPAC2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide
SMILESCc1cccc(OCCCNS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C16H18ClNO3S/c1-13-6-4-7-14(12-13)21-11-5-10-18-22(19,20)16-9-3-2-8-15(16)17/h2-4,6-9,12,18H,5,10-11H2,1H3
InChIKeyPAPUWBJPIFPRCY-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.40
Rot. Bonds7

About 2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide

2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide (PubChem CID 46644070) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is 2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide
PubChem CID46644070
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide
SMILESCc1cccc(OCCCNS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C16H18ClNO3S/c1-13-6-4-7-14(12-13)21-11-5-10-18-22(19,20)16-9-3-2-8-15(16)17/h2-4,6-9,12,18H,5,10-11H2,1H3
InChIKeyPAPUWBJPIFPRCY-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
CID 35317371
2-chloro-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 7509950
2-chloro-N-[4-(4-chlorophenoxy)butyl]benzenesulfonamide
CID 17475981
2-chloro-N-[2-(4-chlorophenoxy)ethyl]benzenesulfonamide
CID 30171874
N-(3-aminooxypropyl)-2-chlorobenzenesulfonamide
CID 39364398
2-methoxy-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 8800419
4-tert-butyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099165
4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032
2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide
CID 94867300
methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
CID 31769281
3-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 81265088
3-[(2-chlorophenyl)sulfonylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 55855014

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide (CID 46644070) is 2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide is Cc1cccc(OCCCNS(=O)(=O)c2ccccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide?
The InChIKey is PAPUWBJPIFPRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-13-6-4-7-14(12-13)21-11-5-10-18-22(19,20)16-9-3-2-8-15(16)17/h2-4,6-9,12,18H,5,10-11H2,1H3.
What are the key properties of 2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide?
2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide has a molecular weight of 339.84 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 46644070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).