2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide

C18H24N2O6S2 — CID 2269187

IUPAC2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide
SMILESCc1cc(OCCCCOc2ccc(S(N)(=O)=O)c(C)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C18H24N2O6S2/c1-13-11-15(5-7-17(13)27(19,21)22)25-9-3-4-10-26-16-6-8-18(14(2)12-16)28(20,23)24/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,19,21,22)(H2,20,23,24)
InChIKeyOZSGHVHNVXKTIZ-UHFFFAOYSA-N
MW428.53 g/mol
LogP1.84
Rot. Bonds9

About 2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide

2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide (PubChem CID 2269187) has the molecular formula C18H24N2O6S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide
PubChem CID2269187
Molecular FormulaC18H24N2O6S2
Molecular Weight428.53 g/mol
Exact Mass428.11
IUPAC Name2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide
SMILESCc1cc(OCCCCOc2ccc(S(N)(=O)=O)c(C)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C18H24N2O6S2/c1-13-11-15(5-7-17(13)27(19,21)22)25-9-3-4-10-26-16-6-8-18(14(2)12-16)28(20,23)24/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,19,21,22)(H2,20,23,24)
InChIKeyOZSGHVHNVXKTIZ-UHFFFAOYSA-N
XLogP1.84
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide?
The IUPAC name of 2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide (CID 2269187) is 2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide.
What is the SMILES notation for 2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide?
The canonical SMILES for 2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide is Cc1cc(OCCCCOc2ccc(S(N)(=O)=O)c(C)c2)ccc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide?
The InChIKey is OZSGHVHNVXKTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S2/c1-13-11-15(5-7-17(13)27(19,21)22)25-9-3-4-10-26-16-6-8-18(14(2)12-16)28(20,23)24/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,19,21,22)(H2,20,23,24).
What are the key properties of 2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide?
2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide has a molecular weight of 428.53 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(3-methyl-4-sulfamoylphenoxy)butoxy]benzenesulfonamide is sourced from PubChem (CID 2269187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).