N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride

C14H19ClF3N3O4S — CID 119415385

IUPACN-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
SMILESCl.O=C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCCNCC1
InChIInChI=1S/C14H18F3N3O4S.ClH/c15-14(16,17)24-11-2-4-12(5-3-11)25(22,23)19-10-13(21)20-8-1-6-18-7-9-20;/h2-5,18-19H,1,6-10H2;1H
InChIKeyGIWSTMUHGSBPEO-UHFFFAOYSA-N
MW417.84 g/mol
LogP1.11
Rot. Bonds5

About N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride

N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride (PubChem CID 119415385) has the molecular formula C14H19ClF3N3O4S and a molecular weight of 417.84 g/mol. Its IUPAC name is N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
PubChem CID119415385
Molecular FormulaC14H19ClF3N3O4S
Molecular Weight417.84 g/mol
Exact Mass417.07
IUPAC NameN-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
SMILESCl.O=C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCCNCC1
InChIInChI=1S/C14H18F3N3O4S.ClH/c15-14(16,17)24-11-2-4-12(5-3-11)25(22,23)19-10-13(21)20-8-1-6-18-7-9-20;/h2-5,18-19H,1,6-10H2;1H
InChIKeyGIWSTMUHGSBPEO-UHFFFAOYSA-N
XLogP1.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride 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

N-(3-oxo-3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 27658627
N-[2-(azepan-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 894307
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 119484362
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 120805043
3,4-dichloro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 60894571
N-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 78770478
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
1-methyl-N-(2-oxo-2-piperazin-1-ylethyl)pyrrole-3-sulfonamide
CID 60894937
N-[2-(azepan-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 112995974
4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride
CID 119417766
N-[2-oxo-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 24544072

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride (CID 119415385) is N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride is Cl.O=C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCCNCC1.
What is the InChIKey of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The InChIKey is GIWSTMUHGSBPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4S.ClH/c15-14(16,17)24-11-2-4-12(5-3-11)25(22,23)19-10-13(21)20-8-1-6-18-7-9-20;/h2-5,18-19H,1,6-10H2;1H.
What are the key properties of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride has a molecular weight of 417.84 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119415385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).