3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide

C11H14ClF3N2O2S — CID 120707228

IUPAC3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H14ClF3N2O2S/c1-16-3-2-4-17-20(18,19)10-6-8(11(13,14)15)5-9(12)7-10/h5-7,16-17H,2-4H2,1H3
InChIKeyVXJWTZWYIOAYMK-UHFFFAOYSA-N
MW330.76 g/mol
LogP2.25
Rot. Bonds6

About 3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide

3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 120707228) has the molecular formula C11H14ClF3N2O2S and a molecular weight of 330.76 g/mol. Its IUPAC name is 3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID120707228
Molecular FormulaC11H14ClF3N2O2S
Molecular Weight330.76 g/mol
Exact Mass330.04
IUPAC Name3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H14ClF3N2O2S/c1-16-3-2-4-17-20(18,19)10-6-8(11(13,14)15)5-9(12)7-10/h5-7,16-17H,2-4H2,1H3
InChIKeyVXJWTZWYIOAYMK-UHFFFAOYSA-N
XLogP2.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.76
LogP ≤ 52.25
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

3-chloro-N-[2-(ethylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 120708785
N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
3-chloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605915
3-chloro-N-[(2R)-2-(ethylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
CID 120713889
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide
CID 106083157
N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 8716782
N-[3-(methylamino)propyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
CID 119433256
2,4,6-trichloro-N-[6-(methylamino)hexyl]benzenesulfonamide
CID 90737311
N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide
CID 119962038
3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120721199
N-(3-aminopropyl)-3,5-dichlorobenzenesulfonamide;hydrochloride
CID 119961978
3,5-dichloro-N-(6-chlorohexyl)benzenesulfonamide
CID 114008802

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide (CID 120707228) is 3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide is CNCCCNS(=O)(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VXJWTZWYIOAYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2O2S/c1-16-3-2-4-17-20(18,19)10-6-8(11(13,14)15)5-9(12)7-10/h5-7,16-17H,2-4H2,1H3.
What are the key properties of 3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide?
3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 330.76 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 120707228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).