N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide

C27H40N2O5S2 — CID 11341646

IUPACN-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide
SMILESCCN(CCCN(CCC1CO1)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H40N2O5S2/c1-8-28(35(30,31)26-21(4)14-19(2)15-22(26)5)11-9-12-29(13-10-25-18-34-25)36(32,33)27-23(6)16-20(3)17-24(27)7/h14-17,25H,8-13,18H2,1-7H3
InChIKeyGYSAOPWKRSSHST-UHFFFAOYSA-N
MW536.76 g/mol
LogP4.42
Rot. Bonds12

About N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide

N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide (PubChem CID 11341646) has the molecular formula C27H40N2O5S2 and a molecular weight of 536.76 g/mol. Its IUPAC name is N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide
PubChem CID11341646
Molecular FormulaC27H40N2O5S2
Molecular Weight536.76 g/mol
Exact Mass536.24
IUPAC NameN-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide
SMILESCCN(CCCN(CCC1CO1)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H40N2O5S2/c1-8-28(35(30,31)26-21(4)14-19(2)15-22(26)5)11-9-12-29(13-10-25-18-34-25)36(32,33)27-23(6)16-20(3)17-24(27)7/h14-17,25H,8-13,18H2,1-7H3
InChIKeyGYSAOPWKRSSHST-UHFFFAOYSA-N
XLogP4.42
TPSA87.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.76
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2,4,6-trimethyl-N-[4-[pentyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide
CID 59641402
5,13-Bis-(4-methylphenyl)sulfonyl-9-pentyl-1-oxa-5,9,13-triazaspiro[2.11]tetradecane
CID 87643601
2-[Ethyl-(2,4,6-trimethylphenyl)sulfonylamino]ethyl 2,4,6-trimethylbenzenesulfonate
CID 88778906
4-methyl-N-[6-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]hexyl]-N-(oxiran-2-ylmethyl)benzenesulfonamide
CID 102137025
N-[4-[butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide
CID 142253581
[1-(4-Methylphenyl)sulfonylazepan-4-yl] 2-methylbenzenesulfonate
CID 154413890
N-[2-(hydroxymethyl)-3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]-N,2,4,6-tetramethylbenzenesulfonamide
CID 162497344
[3-[Methyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-[[methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]propyl] methanesulfonate
CID 162497396
N-[2-(methoxymethyl)-3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]-N,2,4,6-tetramethylbenzenesulfonamide
CID 166828819
3-[Propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate
CID 10527683
N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide
CID 10533085
2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide
CID 10557160

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide?
The IUPAC name of N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide (CID 11341646) is N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide is CCN(CCCN(CCC1CO1)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide?
The InChIKey is GYSAOPWKRSSHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5S2/c1-8-28(35(30,31)26-21(4)14-19(2)15-22(26)5)11-9-12-29(13-10-25-18-34-25)36(32,33)27-23(6)16-20(3)17-24(27)7/h14-17,25H,8-13,18H2,1-7H3.
What are the key properties of N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide?
N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide has a molecular weight of 536.76 g/mol, XLogP of 4.42, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,4,6-trimethyl-N-[3-[2-(oxiran-2-yl)ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl]benzenesulfonamide is sourced from PubChem (CID 11341646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).