5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide

C25H43NO4S — CID 54107930

IUPAC5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide
SMILESCCCCCCCCOc1ccc(C(C)(C)CCCCC)cc1S(=O)(=O)NC(C)C=O
InChIInChI=1S/C25H43NO4S/c1-6-8-10-11-12-14-18-30-23-16-15-22(25(4,5)17-13-9-7-2)19-24(23)31(28,29)26-21(3)20-27/h15-16,19-21,26H,6-14,17-18H2,1-5H3
InChIKeyJFKXUXUHAIXQOD-UHFFFAOYSA-N
MW453.69 g/mol
LogP6.15
Rot. Bonds17

About 5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide

5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide (PubChem CID 54107930) has the molecular formula C25H43NO4S and a molecular weight of 453.69 g/mol. Its IUPAC name is 5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide
PubChem CID54107930
Molecular FormulaC25H43NO4S
Molecular Weight453.69 g/mol
Exact Mass453.29
IUPAC Name5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide
SMILESCCCCCCCCOc1ccc(C(C)(C)CCCCC)cc1S(=O)(=O)NC(C)C=O
InChIInChI=1S/C25H43NO4S/c1-6-8-10-11-12-14-18-30-23-16-15-22(25(4,5)17-13-9-7-2)19-24(23)31(28,29)26-21(3)20-27/h15-16,19-21,26H,6-14,17-18H2,1-5H3
InChIKeyJFKXUXUHAIXQOD-UHFFFAOYSA-N
XLogP6.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 54011921
2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
CID 54425334
2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride
CID 139633642
2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride
CID 86184522
2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
CID 54418079
sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate
CID 23680989
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide
CID 42065856
2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
5-chloro-2-nonoxybenzenesulfonyl chloride
CID 63495663

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide?
The IUPAC name of 5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide (CID 54107930) is 5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide is CCCCCCCCOc1ccc(C(C)(C)CCCCC)cc1S(=O)(=O)NC(C)C=O.
What is the InChIKey of 5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide?
The InChIKey is JFKXUXUHAIXQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO4S/c1-6-8-10-11-12-14-18-30-23-16-15-22(25(4,5)17-13-9-7-2)19-24(23)31(28,29)26-21(3)20-27/h15-16,19-21,26H,6-14,17-18H2,1-5H3.
What are the key properties of 5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide?
5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide has a molecular weight of 453.69 g/mol, XLogP of 6.15, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 54107930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).