1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide

C12H18F3N3O4S2 — CID 119973745

IUPAC1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
SMILESCCNCCNS(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C12H18F3N3O4S2/c1-2-16-7-8-17-23(19,20)10-3-5-11(6-4-10)24(21,22)18-9-12(13,14)15/h3-6,16-18H,2,7-9H2,1H3
InChIKeyWLEPWQMEWOUPCY-UHFFFAOYSA-N
MW389.42 g/mol
LogP0.41
Rot. Bonds9

About 1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide

1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide (PubChem CID 119973745) has the molecular formula C12H18F3N3O4S2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
PubChem CID119973745
Molecular FormulaC12H18F3N3O4S2
Molecular Weight389.42 g/mol
Exact Mass389.07
IUPAC Name1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
SMILESCCNCCNS(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C12H18F3N3O4S2/c1-2-16-7-8-17-23(19,20)10-3-5-11(6-4-10)24(21,22)18-9-12(13,14)15/h3-6,16-18H,2,7-9H2,1H3
InChIKeyWLEPWQMEWOUPCY-UHFFFAOYSA-N
XLogP0.41
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(ethylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119973962
4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60821922
1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119988277
N-[2-(ethylamino)ethyl]-4-phenylbenzenesulfonamide
CID 119973884
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide
CID 62664046
4-[2-(ethylamino)ethylamino]-N-propylbenzenesulfonamide
CID 62665534
N-[2-(ethylamino)ethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119973798
4-amino-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 4962703
4-hydroxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43135522
4-(2,2,2-trifluoroethylsulfamoyl)benzenesulfonyl chloride
CID 43096777
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide;hydrochloride
CID 119973477
4-butan-2-yl-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973417

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide (CID 119973745) is 1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide is CCNCCNS(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide?
The InChIKey is WLEPWQMEWOUPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O4S2/c1-2-16-7-8-17-23(19,20)10-3-5-11(6-4-10)24(21,22)18-9-12(13,14)15/h3-6,16-18H,2,7-9H2,1H3.
What are the key properties of 1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide?
1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide has a molecular weight of 389.42 g/mol, XLogP of 0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 119973745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).