2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine

C15H21ClFNO2S — CID 103043484

IUPAC2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(F)c(Cl)c1)C1CCCCS1(=O)=O
InChIInChI=1S/C15H21ClFNO2S/c1-2-18-14(15-5-3-4-8-21(15,19)20)10-11-6-7-13(17)12(16)9-11/h6-7,9,14-15,18H,2-5,8,10H2,1H3
InChIKeyNSFKGJLIJCTQKB-UHFFFAOYSA-N
MW333.86 g/mol
LogP2.97
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine

2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine (PubChem CID 103043484) has the molecular formula C15H21ClFNO2S and a molecular weight of 333.86 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
PubChem CID103043484
Molecular FormulaC15H21ClFNO2S
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(F)c(Cl)c1)C1CCCCS1(=O)=O
InChIInChI=1S/C15H21ClFNO2S/c1-2-18-14(15-5-3-4-8-21(15,19)20)10-11-6-7-13(17)12(16)9-11/h6-7,9,14-15,18H,2-5,8,10H2,1H3
InChIKeyNSFKGJLIJCTQKB-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine (CID 103043484) is 2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine is CCNC(Cc1ccc(F)c(Cl)c1)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine?
The InChIKey is NSFKGJLIJCTQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2S/c1-2-18-14(15-5-3-4-8-21(15,19)20)10-11-6-7-13(17)12(16)9-11/h6-7,9,14-15,18H,2-5,8,10H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine?
2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine has a molecular weight of 333.86 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine is sourced from PubChem (CID 103043484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).