N-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide

C21H38N4O4S — CID 58820990

IUPACN-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)CCCCOc1c(CN(C)C)cc(CN(C)C)cc1CN(C)C
InChIInChI=1S/C21H38N4O4S/c1-17(26)22-30(27,28)11-9-8-10-29-21-19(15-24(4)5)12-18(14-23(2)3)13-20(21)16-25(6)7/h12-13H,8-11,14-16H2,1-7H3,(H,22,26)
InChIKeyYMWKDMHIJQKMEJ-UHFFFAOYSA-N
MW442.63 g/mol
LogP1.50
Rot. Bonds13

About N-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide

N-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide (PubChem CID 58820990) has the molecular formula C21H38N4O4S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide
PubChem CID58820990
Molecular FormulaC21H38N4O4S
Molecular Weight442.63 g/mol
Exact Mass442.26
IUPAC NameN-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)CCCCOc1c(CN(C)C)cc(CN(C)C)cc1CN(C)C
InChIInChI=1S/C21H38N4O4S/c1-17(26)22-30(27,28)11-9-8-10-29-21-19(15-24(4)5)12-18(14-23(2)3)13-20(21)16-25(6)7/h12-13H,8-11,14-16H2,1-7H3,(H,22,26)
InChIKeyYMWKDMHIJQKMEJ-UHFFFAOYSA-N
XLogP1.50
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide?
The IUPAC name of N-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide (CID 58820990) is N-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide.
What is the SMILES notation for N-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide?
The canonical SMILES for N-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide is CC(=O)NS(=O)(=O)CCCCOc1c(CN(C)C)cc(CN(C)C)cc1CN(C)C.
What is the InChIKey of N-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide?
The InChIKey is YMWKDMHIJQKMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O4S/c1-17(26)22-30(27,28)11-9-8-10-29-21-19(15-24(4)5)12-18(14-23(2)3)13-20(21)16-25(6)7/h12-13H,8-11,14-16H2,1-7H3,(H,22,26).
What are the key properties of N-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide?
N-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide has a molecular weight of 442.63 g/mol, XLogP of 1.50, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4,6-tris[(dimethylamino)methyl]phenoxy]butylsulfonyl]acetamide is sourced from PubChem (CID 58820990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).