N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide

C29H46N2O4S2 — CID 142253581

IUPACN-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide
SMILESCCCCN(CCCCN(CCC)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C29H46N2O4S2/c1-9-11-15-31(37(34,35)29-26(7)20-23(4)21-27(29)8)17-13-12-16-30(14-10-2)36(32,33)28-24(5)18-22(3)19-25(28)6/h18-21H,9-17H2,1-8H3
InChIKeyRKWJUWQVGBMQPZ-UHFFFAOYSA-N
MW550.83 g/mol
LogP6.21
Rot. Bonds14

About N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide

N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide (PubChem CID 142253581) has the molecular formula C29H46N2O4S2 and a molecular weight of 550.83 g/mol. Its IUPAC name is N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide
PubChem CID142253581
Molecular FormulaC29H46N2O4S2
Molecular Weight550.83 g/mol
Exact Mass550.29
IUPAC NameN-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide
SMILESCCCCN(CCCCN(CCC)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C29H46N2O4S2/c1-9-11-15-31(37(34,35)29-26(7)20-23(4)21-27(29)8)17-13-12-16-30(14-10-2)36(32,33)28-24(5)18-22(3)19-25(28)6/h18-21H,9-17H2,1-8H3
InChIKeyRKWJUWQVGBMQPZ-UHFFFAOYSA-N
XLogP6.21
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.83
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide?
The IUPAC name of N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide (CID 142253581) is N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide.
What is the SMILES notation for N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide?
The canonical SMILES for N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide is CCCCN(CCCCN(CCC)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide?
The InChIKey is RKWJUWQVGBMQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O4S2/c1-9-11-15-31(37(34,35)29-26(7)20-23(4)21-27(29)8)17-13-12-16-30(14-10-2)36(32,33)28-24(5)18-22(3)19-25(28)6/h18-21H,9-17H2,1-8H3.
What are the key properties of N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide?
N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide has a molecular weight of 550.83 g/mol, XLogP of 6.21, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 142253581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).