N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine

C14H20ClFN2O2S — CID 99781128

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine
SMILESO=S1(=O)CCN(CCCNCc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C14H20ClFN2O2S/c15-13-2-3-14(16)12(10-13)11-17-4-1-5-18-6-8-21(19,20)9-7-18/h2-3,10,17H,1,4-9,11H2
InChIKeyYAXGAFPICNCALE-UHFFFAOYSA-N
MW334.84 g/mol
LogP1.69
Rot. Bonds6

About N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine

N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine (PubChem CID 99781128) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine
PubChem CID99781128
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine
SMILESO=S1(=O)CCN(CCCNCc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C14H20ClFN2O2S/c15-13-2-3-14(16)12(10-13)11-17-4-1-5-18-6-8-21(19,20)9-7-18/h2-3,10,17H,1,4-9,11H2
InChIKeyYAXGAFPICNCALE-UHFFFAOYSA-N
XLogP1.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine (CID 99781128) is N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine is O=S1(=O)CCN(CCCNCc2cc(Cl)ccc2F)CC1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine?
The InChIKey is YAXGAFPICNCALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c15-13-2-3-14(16)12(10-13)11-17-4-1-5-18-6-8-21(19,20)9-7-18/h2-3,10,17H,1,4-9,11H2.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine?
N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine has a molecular weight of 334.84 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine is sourced from PubChem (CID 99781128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).