N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide

C18H30F3N3O4S2 — CID 15599391

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide
SMILESCC(C)N(CCN(C(C)C)S(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C18H30F3N3O4S2/c1-13(2)23(14(3)4)11-12-24(15(5)6)29(25,26)17-9-7-16(8-10-17)22-30(27,28)18(19,20)21/h7-10,13-15,22H,11-12H2,1-6H3
InChIKeyTYXFEUVAJAIFFI-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.47
Rot. Bonds10

About N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide

N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide (PubChem CID 15599391) has the molecular formula C18H30F3N3O4S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide
PubChem CID15599391
Molecular FormulaC18H30F3N3O4S2
Molecular Weight473.58 g/mol
Exact Mass473.16
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide
SMILESCC(C)N(CCN(C(C)C)S(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C18H30F3N3O4S2/c1-13(2)23(14(3)4)11-12-24(15(5)6)29(25,26)17-9-7-16(8-10-17)22-30(27,28)18(19,20)21/h7-10,13-15,22H,11-12H2,1-6H3
InChIKeyTYXFEUVAJAIFFI-UHFFFAOYSA-N
XLogP3.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(ethylamino)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62147634
N-(4-aminophenyl)-1,1,1-trifluoromethanesulfonamide
CID 43602626
N-ethyl-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43453699
N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide
CID 51109256
3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 60830015
4-(ethylaminomethyl)-N-propan-2-yl-N-propylbenzenesulfonamide
CID 60823872
N-[2-[di(propan-2-yl)amino]ethyl]-4-(methanesulfonamido)benzenesulfonamide
CID 15599388
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide
CID 90250925

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide (CID 15599391) is N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide is CC(C)N(CCN(C(C)C)S(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1)C(C)C.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide?
The InChIKey is TYXFEUVAJAIFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N3O4S2/c1-13(2)23(14(3)4)11-12-24(15(5)6)29(25,26)17-9-7-16(8-10-17)22-30(27,28)18(19,20)21/h7-10,13-15,22H,11-12H2,1-6H3.
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide?
N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide has a molecular weight of 473.58 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-N-propan-2-yl-4-(trifluoromethylsulfonylamino)benzenesulfonamide is sourced from PubChem (CID 15599391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).