N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide

C18H24N2O5S2 — CID 58820983

IUPACN-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide
SMILESCN(C)Cc1ccc(OCCCS(=O)(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H24N2O5S2/c1-20(2)15-16-9-11-17(12-10-16)25-13-6-14-26(21,22)19-27(23,24)18-7-4-3-5-8-18/h3-5,7-12,19H,6,13-15H2,1-2H3
InChIKeyQGHLSQBITBBQAR-UHFFFAOYSA-N
MW412.53 g/mol
LogP1.83
Rot. Bonds10

About N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide

N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide (PubChem CID 58820983) has the molecular formula C18H24N2O5S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide
PubChem CID58820983
Molecular FormulaC18H24N2O5S2
Molecular Weight412.53 g/mol
Exact Mass412.11
IUPAC NameN-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide
SMILESCN(C)Cc1ccc(OCCCS(=O)(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H24N2O5S2/c1-20(2)15-16-9-11-17(12-10-16)25-13-6-14-26(21,22)19-27(23,24)18-7-4-3-5-8-18/h3-5,7-12,19H,6,13-15H2,1-2H3
InChIKeyQGHLSQBITBBQAR-UHFFFAOYSA-N
XLogP1.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide?
The IUPAC name of N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide (CID 58820983) is N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide?
The canonical SMILES for N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide is CN(C)Cc1ccc(OCCCS(=O)(=O)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide?
The InChIKey is QGHLSQBITBBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S2/c1-20(2)15-16-9-11-17(12-10-16)25-13-6-14-26(21,22)19-27(23,24)18-7-4-3-5-8-18/h3-5,7-12,19H,6,13-15H2,1-2H3.
What are the key properties of N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide?
N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide has a molecular weight of 412.53 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(dimethylamino)methyl]phenoxy]propylsulfonyl]benzenesulfonamide is sourced from PubChem (CID 58820983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).