N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline

C17H25NO3S — CID 167888778

IUPACN-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline
SMILESO=S1(=O)CC(CCOc2ccccc2NC2CCCCC2)C1
InChIInChI=1S/C17H25NO3S/c19-22(20)12-14(13-22)10-11-21-17-9-5-4-8-16(17)18-15-6-2-1-3-7-15/h4-5,8-9,14-15,18H,1-3,6-7,10-13H2
InChIKeySQKXUWNHKGLNLL-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.24
Rot. Bonds6

About N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline

N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline (PubChem CID 167888778) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline.

Molecular Properties

Compound NameN-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline
PubChem CID167888778
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC NameN-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline
SMILESO=S1(=O)CC(CCOc2ccccc2NC2CCCCC2)C1
InChIInChI=1S/C17H25NO3S/c19-22(20)12-14(13-22)10-11-21-17-9-5-4-8-16(17)18-15-6-2-1-3-7-15/h4-5,8-9,14-15,18H,1-3,6-7,10-13H2
InChIKeySQKXUWNHKGLNLL-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline?
The IUPAC name of N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline (CID 167888778) is N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline.
What is the SMILES notation for N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline?
The canonical SMILES for N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline is O=S1(=O)CC(CCOc2ccccc2NC2CCCCC2)C1.
What is the InChIKey of N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline?
The InChIKey is SQKXUWNHKGLNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c19-22(20)12-14(13-22)10-11-21-17-9-5-4-8-16(17)18-15-6-2-1-3-7-15/h4-5,8-9,14-15,18H,1-3,6-7,10-13H2.
What are the key properties of N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline?
N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline has a molecular weight of 323.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[2-(1,1-dioxothietan-3-yl)ethoxy]aniline is sourced from PubChem (CID 167888778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).