N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide

C38H57N3O6S3 — CID 10533085

IUPACN-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCCN(CCCCN(CCCN(CC)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/C38H57N3O6S3/c1-12-39(48(42,43)36-30(6)21-27(3)22-31(36)7)17-14-15-18-41(50(46,47)38-34(10)25-29(5)26-35(38)11)20-16-19-40(13-2)49(44,45)37-32(8)23-28(4)24-33(37)9/h21-26H,12-20H2,1-11H3
InChIKeyQMFXPVKAUCXPNH-UHFFFAOYSA-N
MW748.09 g/mol
LogP7.04
Rot. Bonds17

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

N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 10533085) has the molecular formula C38H57N3O6S3 and a molecular weight of 748.09 g/mol. Its IUPAC name is N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID10533085
Molecular FormulaC38H57N3O6S3
Molecular Weight748.09 g/mol
Exact Mass747.34
IUPAC NameN-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCCN(CCCCN(CCCN(CC)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/C38H57N3O6S3/c1-12-39(48(42,43)36-30(6)21-27(3)22-31(36)7)17-14-15-18-41(50(46,47)38-34(10)25-29(5)26-35(38)11)20-16-19-40(13-2)49(44,45)37-32(8)23-28(4)24-33(37)9/h21-26H,12-20H2,1-11H3
InChIKeyQMFXPVKAUCXPNH-UHFFFAOYSA-N
XLogP7.04
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.09
LogP ≤ 57.04
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 N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide (CID 10533085) is N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide is CCN(CCCCN(CCCN(CC)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 N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is QMFXPVKAUCXPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O6S3/c1-12-39(48(42,43)36-30(6)21-27(3)22-31(36)7)17-14-15-18-41(50(46,47)38-34(10)25-29(5)26-35(38)11)20-16-19-40(13-2)49(44,45)37-32(8)23-28(4)24-33(37)9/h21-26H,12-20H2,1-11H3.
What are the key properties of N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide?
N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 748.09 g/mol, XLogP of 7.04, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-[3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]propyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 10533085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).