N-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline

C17H25NO3S — CID 126835580

IUPACN-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NC(C1CC1)C1CCCCO1
InChIInChI=1S/C17H25NO3S/c1-2-22(19,20)16-9-4-3-7-14(16)18-17(13-10-11-13)15-8-5-6-12-21-15/h3-4,7,9,13,15,17-18H,2,5-6,8,10-12H2,1H3
InChIKeyBBEZWPLTYSFYDK-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.24
Rot. Bonds6

About N-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline

N-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline (PubChem CID 126835580) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline
PubChem CID126835580
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC NameN-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NC(C1CC1)C1CCCCO1
InChIInChI=1S/C17H25NO3S/c1-2-22(19,20)16-9-4-3-7-14(16)18-17(13-10-11-13)15-8-5-6-12-21-15/h3-4,7,9,13,15,17-18H,2,5-6,8,10-12H2,1H3
InChIKeyBBEZWPLTYSFYDK-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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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline?
The IUPAC name of N-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline (CID 126835580) is N-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline.
What is the SMILES notation for N-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline?
The canonical SMILES for N-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline is CCS(=O)(=O)c1ccccc1NC(C1CC1)C1CCCCO1.
What is the InChIKey of N-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline?
The InChIKey is BBEZWPLTYSFYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-2-22(19,20)16-9-4-3-7-14(16)18-17(13-10-11-13)15-8-5-6-12-21-15/h3-4,7,9,13,15,17-18H,2,5-6,8,10-12H2,1H3.
What are the key properties of N-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline?
N-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline 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-[cyclopropyl(oxan-2-yl)methyl]-2-ethylsulfonylaniline is sourced from PubChem (CID 126835580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).