4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

C14H18Cl2F3N3O3S — CID 119402275

IUPAC4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H17ClF3N3O3S.ClH/c15-12-2-1-10(9-11(12)14(16,17)18)25(23,24)20-4-3-13(22)21-7-5-19-6-8-21;/h1-2,9,19-20H,3-8H2;1H
InChIKeyNIHRRZNBMIPSRN-UHFFFAOYSA-N
MW436.28 g/mol
LogP1.88
Rot. Bonds5

About 4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 119402275) has the molecular formula C14H18Cl2F3N3O3S and a molecular weight of 436.28 g/mol. Its IUPAC name is 4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID119402275
Molecular FormulaC14H18Cl2F3N3O3S
Molecular Weight436.28 g/mol
Exact Mass435.04
IUPAC Name4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H17ClF3N3O3S.ClH/c15-12-2-1-10(9-11(12)14(16,17)18)25(23,24)20-4-3-13(22)21-7-5-19-6-8-21;/h1-2,9,19-20H,3-8H2;1H
InChIKeyNIHRRZNBMIPSRN-UHFFFAOYSA-N
XLogP1.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 78838120
4-chloro-N-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55519244
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 35811464
N-tert-butyl-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78777743
4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 62665527
3,4-dichloro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 60894571
4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2,5-dichlorophenyl)propanamide
CID 4843823
4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119400810
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 55407144
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
CID 112842777
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-methoxyethyl)propanamide
CID 51147527

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 119402275) is 4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride is Cl.O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is NIHRRZNBMIPSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3O3S.ClH/c15-12-2-1-10(9-11(12)14(16,17)18)25(23,24)20-4-3-13(22)21-7-5-19-6-8-21;/h1-2,9,19-20H,3-8H2;1H.
What are the key properties of 4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 436.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119402275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).