3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine

C17H19ClFN3OS — CID 143435891

IUPAC3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine
SMILESCNCCC(c1cc(F)cc(Cl)c1)N1c2ccccc2N(C)S1=O
InChIInChI=1S/C17H19ClFN3OS/c1-20-8-7-15(12-9-13(18)11-14(19)10-12)22-17-6-4-3-5-16(17)21(2)24(22)23/h3-6,9-11,15,20H,7-8H2,1-2H3
InChIKeyWQTVRHNAZVNFCM-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.66
Rot. Bonds5

About 3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine

3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine (PubChem CID 143435891) has the molecular formula C17H19ClFN3OS and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine
PubChem CID143435891
Molecular FormulaC17H19ClFN3OS
Molecular Weight367.88 g/mol
Exact Mass367.09
IUPAC Name3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine
SMILESCNCCC(c1cc(F)cc(Cl)c1)N1c2ccccc2N(C)S1=O
InChIInChI=1S/C17H19ClFN3OS/c1-20-8-7-15(12-9-13(18)11-14(19)10-12)22-17-6-4-3-5-16(17)21(2)24(22)23/h3-6,9-11,15,20H,7-8H2,1-2H3
InChIKeyWQTVRHNAZVNFCM-UHFFFAOYSA-N
XLogP3.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine (CID 143435891) is 3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine is CNCCC(c1cc(F)cc(Cl)c1)N1c2ccccc2N(C)S1=O.
What is the InChIKey of 3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine?
The InChIKey is WQTVRHNAZVNFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3OS/c1-20-8-7-15(12-9-13(18)11-14(19)10-12)22-17-6-4-3-5-16(17)21(2)24(22)23/h3-6,9-11,15,20H,7-8H2,1-2H3.
What are the key properties of 3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine?
3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine has a molecular weight of 367.88 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluorophenyl)-N-methyl-3-(1-methyl-2-oxo-2λ4,1,3-benzothiadiazol-3-yl)propan-1-amine is sourced from PubChem (CID 143435891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).