N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine

C15H22ClNO3S — CID 104545953

IUPACN-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1OC)C1CCCCS1(=O)=O
InChIInChI=1S/C15H22ClNO3S/c1-3-17-15(14-6-4-5-9-21(14,18)19)12-10-11(16)7-8-13(12)20-2/h7-8,10,14-15,17H,3-6,9H2,1-2H3
InChIKeyASMIBQVTLDMMJP-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.97
Rot. Bonds5

About N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine

N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine (PubChem CID 104545953) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
PubChem CID104545953
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC NameN-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)ccc1OC)C1CCCCS1(=O)=O
InChIInChI=1S/C15H22ClNO3S/c1-3-17-15(14-6-4-5-9-21(14,18)19)12-10-11(16)7-8-13(12)20-2/h7-8,10,14-15,17H,3-6,9H2,1-2H3
InChIKeyASMIBQVTLDMMJP-UHFFFAOYSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104545857
N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518557
[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105300920
N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
CID 115792931
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 115336792
N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
CID 104518589
N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626589
[(1,1-dioxothian-2-yl)-(2-methoxy-5-methylphenyl)methyl]hydrazine
CID 105303562
[(2,5-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105305124
1-(2,5-dichloro-4-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519095
N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518620
1-(5-chloro-2-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105141005

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine (CID 104545953) is N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine is CCNC(c1cc(Cl)ccc1OC)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The InChIKey is ASMIBQVTLDMMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-3-17-15(14-6-4-5-9-21(14,18)19)12-10-11(16)7-8-13(12)20-2/h7-8,10,14-15,17H,3-6,9H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine has a molecular weight of 331.87 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine is sourced from PubChem (CID 104545953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).