N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide

C16H19NO6S2 — CID 34111480

IUPACN-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide
SMILESCOc1cccc(OCCNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C16H19NO6S2/c1-22-13-5-3-6-14(11-13)23-10-9-17-25(20,21)16-8-4-7-15(12-16)24(2,18)19/h3-8,11-12,17H,9-10H2,1-2H3
InChIKeyMPNOOJUWXQPBOR-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.46
Rot. Bonds8

About N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide

N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide (PubChem CID 34111480) has the molecular formula C16H19NO6S2 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide
PubChem CID34111480
Molecular FormulaC16H19NO6S2
Molecular Weight385.46 g/mol
Exact Mass385.07
IUPAC NameN-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide
SMILESCOc1cccc(OCCNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C16H19NO6S2/c1-22-13-5-3-6-14(11-13)23-10-9-17-25(20,21)16-8-4-7-15(12-16)24(2,18)19/h3-8,11-12,17H,9-10H2,1-2H3
InChIKeyMPNOOJUWXQPBOR-UHFFFAOYSA-N
XLogP1.46
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(3-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 34111692
N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 55598696
N-[2-(3-bromophenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113099676
N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 81258228
2,5-dichloro-N-[2-(3-methoxyphenoxy)ethyl]thiophene-3-sulfonamide
CID 34111661
3,4,5-trimethoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 8990569
3-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 81265088
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
N-[2-(3-fluorophenoxy)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 113099287
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
N-but-3-ynyl-3-methoxybenzenesulfonamide
CID 90537996
N-[2-(3-chlorophenoxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 113099468

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide (CID 34111480) is N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide is COc1cccc(OCCNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is MPNOOJUWXQPBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S2/c1-22-13-5-3-6-14(11-13)23-10-9-17-25(20,21)16-8-4-7-15(12-16)24(2,18)19/h3-8,11-12,17H,9-10H2,1-2H3.
What are the key properties of N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide?
N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 385.46 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 34111480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).