1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea

C17H18F3N3O5S2 — CID 141159589

IUPAC1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea
SMILESCN(CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(N)=O
InChIInChI=1S/C17H18F3N3O5S2/c1-23(16(21)24)10-9-22-30(27,28)15-11-13(7-8-14(15)17(18,19)20)29(25,26)12-5-3-2-4-6-12/h2-8,11,22H,9-10H2,1H3,(H2,21,24)
InChIKeyLEEACOBNECJUIF-UHFFFAOYSA-N
MW465.48 g/mol
LogP1.83
Rot. Bonds7

About 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea

1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea (PubChem CID 141159589) has the molecular formula C17H18F3N3O5S2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea
PubChem CID141159589
Molecular FormulaC17H18F3N3O5S2
Molecular Weight465.48 g/mol
Exact Mass465.06
IUPAC Name1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea
SMILESCN(CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(N)=O
InChIInChI=1S/C17H18F3N3O5S2/c1-23(16(21)24)10-9-22-30(27,28)15-11-13(7-8-14(15)17(18,19)20)29(25,26)12-5-3-2-4-6-12/h2-8,11,22H,9-10H2,1H3,(H2,21,24)
InChIKeyLEEACOBNECJUIF-UHFFFAOYSA-N
XLogP1.83
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate
CID 91044020
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide
CID 69116241
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430751
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate
CID 57458076
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea
CID 141159630
tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate
CID 57430748
N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide
CID 57430743
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
1-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-1-methyl-3-piperidin-4-ylurea
CID 57430741
5-(benzenesulfonyl)-N-(2-piperidin-4-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430534
5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 129394124
5-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430520

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea?
The IUPAC name of 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea (CID 141159589) is 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea.
What is the SMILES notation for 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea?
The canonical SMILES for 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea is CN(CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(N)=O.
What is the InChIKey of 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea?
The InChIKey is LEEACOBNECJUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O5S2/c1-23(16(21)24)10-9-22-30(27,28)15-11-13(7-8-14(15)17(18,19)20)29(25,26)12-5-3-2-4-6-12/h2-8,11,22H,9-10H2,1H3,(H2,21,24).
What are the key properties of 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea?
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea has a molecular weight of 465.48 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea is sourced from PubChem (CID 141159589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).