4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide

C21H34N2O7S — CID 3095258

IUPAC4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCC1
InChIInChI=1S/C21H34N2O7S/c1-3-20(22-31(25,26)19-6-4-18(2)5-7-19)21(24)23-8-10-27-12-14-29-16-17-30-15-13-28-11-9-23/h4-7,20,22H,3,8-17H2,1-2H3
InChIKeyWGYWPRVYDZABQK-UHFFFAOYSA-N
MW458.58 g/mol
LogP0.96
Rot. Bonds5

About 4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide

4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide (PubChem CID 3095258) has the molecular formula C21H34N2O7S and a molecular weight of 458.58 g/mol. Its IUPAC name is 4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide
PubChem CID3095258
Molecular FormulaC21H34N2O7S
Molecular Weight458.58 g/mol
Exact Mass458.21
IUPAC Name4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCC1
InChIInChI=1S/C21H34N2O7S/c1-3-20(22-31(25,26)19-6-4-18(2)5-7-19)21(24)23-8-10-27-12-14-29-16-17-30-15-13-28-11-9-23/h4-7,20,22H,3,8-17H2,1-2H3
InChIKeyWGYWPRVYDZABQK-UHFFFAOYSA-N
XLogP0.96
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide (CID 3095258) is 4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide is CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCC1.
What is the InChIKey of 4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide?
The InChIKey is WGYWPRVYDZABQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O7S/c1-3-20(22-31(25,26)19-6-4-18(2)5-7-19)21(24)23-8-10-27-12-14-29-16-17-30-15-13-28-11-9-23/h4-7,20,22H,3,8-17H2,1-2H3.
What are the key properties of 4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide?
4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide has a molecular weight of 458.58 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 3095258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).