4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide

C12H14ClF3N2O2S — CID 62665527

IUPAC4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCNC1CC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2O2S/c13-11-4-3-9(7-10(11)12(14,15)16)21(19,20)18-6-5-17-8-1-2-8/h3-4,7-8,17-18H,1-2,5-6H2
InChIKeyCSQVZNSWZRHHBS-UHFFFAOYSA-N
MW342.77 g/mol
LogP2.39
Rot. Bonds6

About 4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 62665527) has the molecular formula C12H14ClF3N2O2S and a molecular weight of 342.77 g/mol. Its IUPAC name is 4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID62665527
Molecular FormulaC12H14ClF3N2O2S
Molecular Weight342.77 g/mol
Exact Mass342.04
IUPAC Name4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCNC1CC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2O2S/c13-11-4-3-9(7-10(11)12(14,15)16)21(19,20)18-6-5-17-8-1-2-8/h3-4,7-8,17-18H,1-2,5-6H2
InChIKeyCSQVZNSWZRHHBS-UHFFFAOYSA-N
XLogP2.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
4-chloro-N-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 78838120
N-(2-amino-2-cyclopropylethyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 115301403
4-chloro-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 119979324
4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide
CID 115628739
4-chloro-N-[3-(ethylamino)propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 43606545
N-tert-butyl-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78777743
4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 8823983
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 55407144
4-chloro-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55520974
4-chloro-N-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55519244
4-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119402275

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 62665527) is 4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCNC1CC1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CSQVZNSWZRHHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2S/c13-11-4-3-9(7-10(11)12(14,15)16)21(19,20)18-6-5-17-8-1-2-8/h3-4,7-8,17-18H,1-2,5-6H2.
What are the key properties of 4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 342.77 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 62665527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).