1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea

C17H18F3N3O5S2 — CID 141159630

IUPAC1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea
SMILESCNC(=O)NCCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O5S2/c1-21-16(24)22-9-10-23-30(27,28)15-11-13(7-8-14(15)17(18,19)20)29(25,26)12-5-3-2-4-6-12/h2-8,11,23H,9-10H2,1H3,(H2,21,22,24)
InChIKeyRYCDSPFUPWDMMV-UHFFFAOYSA-N
MW465.48 g/mol
LogP1.75
Rot. Bonds7

About 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea

1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea (PubChem CID 141159630) 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]-3-methylurea.

Molecular Properties

Compound Name1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea
PubChem CID141159630
Molecular FormulaC17H18F3N3O5S2
Molecular Weight465.48 g/mol
Exact Mass465.06
IUPAC Name1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea
SMILESCNC(=O)NCCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O5S2/c1-21-16(24)22-9-10-23-30(27,28)15-11-13(7-8-14(15)17(18,19)20)29(25,26)12-5-3-2-4-6-12/h2-8,11,23H,9-10H2,1H3,(H2,21,22,24)
InChIKeyRYCDSPFUPWDMMV-UHFFFAOYSA-N
XLogP1.75
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 51.75
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-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate
CID 57458076
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430751
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea
CID 141159589
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate
CID 91044020
5-(benzenesulfonyl)-N-(2-piperidin-4-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430534
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide
CID 69116241
5-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430520
5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 129394124
N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide
CID 57430743
5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonyl chloride
CID 25189329
3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid
CID 57497768

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea (CID 141159630) is 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea is CNC(=O)NCCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea?
The InChIKey is RYCDSPFUPWDMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O5S2/c1-21-16(24)22-9-10-23-30(27,28)15-11-13(7-8-14(15)17(18,19)20)29(25,26)12-5-3-2-4-6-12/h2-8,11,23H,9-10H2,1H3,(H2,21,22,24).
What are the key properties of 1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea?
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea has a molecular weight of 465.48 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 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]-3-methylurea is sourced from PubChem (CID 141159630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).