N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C19H24N2O6S2 — CID 55598696

IUPACN-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCOc1cccc(OCCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C19H24N2O6S2/c1-26-16-5-4-6-17(15-16)27-14-11-20-28(22,23)18-7-9-19(10-8-18)29(24,25)21-12-2-3-13-21/h4-10,15,20H,2-3,11-14H2,1H3
InChIKeyXJNHCKBEPDVJLZ-UHFFFAOYSA-N
MW440.54 g/mol
LogP1.84
Rot. Bonds9

About N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 55598696) has the molecular formula C19H24N2O6S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID55598696
Molecular FormulaC19H24N2O6S2
Molecular Weight440.54 g/mol
Exact Mass440.11
IUPAC NameN-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCOc1cccc(OCCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C19H24N2O6S2/c1-26-16-5-4-6-17(15-16)27-14-11-20-28(22,23)18-7-9-19(10-8-18)29(24,25)21-12-2-3-13-21/h4-10,15,20H,2-3,11-14H2,1H3
InChIKeyXJNHCKBEPDVJLZ-UHFFFAOYSA-N
XLogP1.84
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 51.84
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

N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 34111480
N-[2-(3-bromophenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113099676
1-(cyclopropanecarbonyl)-N-[2-(3-methoxyphenoxy)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 100555023
methyl 3-[2-(3-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 34111692
N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 3184652
N-[2-(3-aminophenoxy)ethyl]pyrrolidine-1-sulfonamide
CID 54915246
2-methoxy-N-[2-(3-methoxyphenoxy)ethyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55586581
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032
N-[2-(4-ethoxyphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 40753909
1-(3-ethoxyphenyl)sulfonylpyrrolidine
CID 141152893
2,5-dichloro-N-[2-(3-methoxyphenoxy)ethyl]thiophene-3-sulfonamide
CID 34111661

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 55598696) is N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is COc1cccc(OCCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is XJNHCKBEPDVJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S2/c1-26-16-5-4-6-17(15-16)27-14-11-20-28(22,23)18-7-9-19(10-8-18)29(24,25)21-12-2-3-13-21/h4-10,15,20H,2-3,11-14H2,1H3.
What are the key properties of N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-[2-(3-methoxyphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 440.54 g/mol, XLogP of 1.84, 9 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]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 55598696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).