N-(oxan-3-ylmethyl)-2-propylsulfonylaniline

C15H23NO3S — CID 61020152

IUPACN-(oxan-3-ylmethyl)-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NCC1CCCOC1
InChIInChI=1S/C15H23NO3S/c1-2-10-20(17,18)15-8-4-3-7-14(15)16-11-13-6-5-9-19-12-13/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3
InChIKeyKJWJPJUMOVEXKH-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.71
Rot. Bonds6

About N-(oxan-3-ylmethyl)-2-propylsulfonylaniline

N-(oxan-3-ylmethyl)-2-propylsulfonylaniline (PubChem CID 61020152) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-(oxan-3-ylmethyl)-2-propylsulfonylaniline.

Molecular Properties

Compound NameN-(oxan-3-ylmethyl)-2-propylsulfonylaniline
PubChem CID61020152
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-(oxan-3-ylmethyl)-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NCC1CCCOC1
InChIInChI=1S/C15H23NO3S/c1-2-10-20(17,18)15-8-4-3-7-14(15)16-11-13-6-5-9-19-12-13/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3
InChIKeyKJWJPJUMOVEXKH-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclobutylmethyl)-2-propylsulfonylaniline
CID 43383343
N-(oxan-3-ylmethyl)-2-propylaniline
CID 63737543
2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
CID 43724682
2-methyl-3-(oxan-3-ylmethylamino)benzenesulfonamide
CID 55242224
2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline
CID 62385978
N-[(1,1-dioxothiolan-2-yl)methyl]-2-propylsulfonylaniline
CID 81041514
2-(oxolan-3-ylmethylamino)-N-propan-2-ylbenzenesulfonamide
CID 61039943
1-[2-(oxan-3-ylmethylamino)phenyl]ethanol
CID 63739863
N-ethyl-2-propylsulfonylaniline
CID 43453634
2-(ethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 55119396
N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320394
N-[2-methyl-3-(oxan-3-ylmethylamino)phenyl]propanamide
CID 63739677

Frequently Asked Questions

What is the IUPAC name of N-(oxan-3-ylmethyl)-2-propylsulfonylaniline?
The IUPAC name of N-(oxan-3-ylmethyl)-2-propylsulfonylaniline (CID 61020152) is N-(oxan-3-ylmethyl)-2-propylsulfonylaniline.
What is the SMILES notation for N-(oxan-3-ylmethyl)-2-propylsulfonylaniline?
The canonical SMILES for N-(oxan-3-ylmethyl)-2-propylsulfonylaniline is CCCS(=O)(=O)c1ccccc1NCC1CCCOC1.
What is the InChIKey of N-(oxan-3-ylmethyl)-2-propylsulfonylaniline?
The InChIKey is KJWJPJUMOVEXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-10-20(17,18)15-8-4-3-7-14(15)16-11-13-6-5-9-19-12-13/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3.
What are the key properties of N-(oxan-3-ylmethyl)-2-propylsulfonylaniline?
N-(oxan-3-ylmethyl)-2-propylsulfonylaniline has a molecular weight of 297.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-ylmethyl)-2-propylsulfonylaniline is sourced from PubChem (CID 61020152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).