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

C40H61N3O6S3 — CID 10557160

IUPAC2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide
SMILESCCCN(CCCCN(CCCN(CCC)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C40H61N3O6S3/c1-12-17-41(50(44,45)38-32(6)23-29(3)24-33(38)7)19-14-15-20-43(52(48,49)40-36(10)27-31(5)28-37(40)11)22-16-21-42(18-13-2)51(46,47)39-34(8)25-30(4)26-35(39)9/h23-28H,12-22H2,1-11H3
InChIKeyHGNSUECWOCICKW-UHFFFAOYSA-N
MW776.14 g/mol
LogP7.83
Rot. Bonds19

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

2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide (PubChem CID 10557160) has the molecular formula C40H61N3O6S3 and a molecular weight of 776.14 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide
PubChem CID10557160
Molecular FormulaC40H61N3O6S3
Molecular Weight776.14 g/mol
Exact Mass775.37
IUPAC Name2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide
SMILESCCCN(CCCCN(CCCN(CCC)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C40H61N3O6S3/c1-12-17-41(50(44,45)38-32(6)23-29(3)24-33(38)7)19-14-15-20-43(52(48,49)40-36(10)27-31(5)28-37(40)11)22-16-21-42(18-13-2)51(46,47)39-34(8)25-30(4)26-35(39)9/h23-28H,12-22H2,1-11H3
InChIKeyHGNSUECWOCICKW-UHFFFAOYSA-N
XLogP7.83
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.14
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Cyclotriazadisulfonamide
CID 466371
9-(Cyclohexylmethyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 396225
1-(Mesitylsulfonyl)-4-[(4-methyl-1-piperidinyl)sulfonyl]piperazine
CID 6499791
Cyclotriazadisulfonamide Hydrochloride
CID 11273555
1-(4-Tert-butylphenyl)sulfonyl-9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 56668643
1-(Benzenesulfonyl)-9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 56668644
3-Methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(2-phenylethyl)-1,5,9-triazacyclododecane;hydrochloride
CID 166635298
9-(3-Cyclohexen-1-ylmethyl)-3-methylene-1,5-bis((4-methylphenyl)sulfonyl)-1,5,9-triazacyclododecane hydrochloride
CID 396219
9-(Cyclohexylmethyl)-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane
CID 396226
9-(2-Methylbutyl)-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane
CID 396230
3-Methylene-9-propyl-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane
CID 396234
1,5,9-Triazacyclododecane, 9-(3-methylbutyl)-3-methylene-1,5-bis[(4-methylphenyl)sulfonyl]-
CID 396236

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide?
The IUPAC name of 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) is 2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide is CCCN(CCCCN(CCCN(CCC)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide?
The InChIKey is HGNSUECWOCICKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N3O6S3/c1-12-17-41(50(44,45)38-32(6)23-29(3)24-33(38)7)19-14-15-20-43(52(48,49)40-36(10)27-31(5)28-37(40)11)22-16-21-42(18-13-2)51(46,47)39-34(8)25-30(4)26-35(39)9/h23-28H,12-22H2,1-11H3.
What are the key properties of 2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide?
2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide has a molecular weight of 776.14 g/mol, XLogP of 7.83, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-propyl-N-[4-[3-[propyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]benzenesulfonamide is sourced from PubChem (CID 10557160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).