2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline

C15H23NO3S — CID 71977936

IUPAC2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline
SMILESCC(C)C1OCCC1CNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H23NO3S/c1-11(2)15-12(8-9-19-15)10-16-13-6-4-5-7-14(13)20(3,17)18/h4-7,11-12,15-16H,8-10H2,1-3H3
InChIKeyXDGRLRKALVVWND-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.56
Rot. Bonds5

About 2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline

2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline (PubChem CID 71977936) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline
PubChem CID71977936
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline
SMILESCC(C)C1OCCC1CNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H23NO3S/c1-11(2)15-12(8-9-19-15)10-16-13-6-4-5-7-14(13)20(3,17)18/h4-7,11-12,15-16H,8-10H2,1-3H3
InChIKeyXDGRLRKALVVWND-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-bis(methylsulfonyl)-N-(oxolan-2-ylmethyl)aniline
CID 45800913
2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline
CID 51087479
N-methyl-2-methylsulfonyl-N-[[(3R)-oxolan-3-yl]methyl]aniline
CID 97592737
4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline
CID 126799474
2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline
CID 43192346
N-(3-ethoxypropyl)-2-(trifluoromethylsulfonyl)aniline
CID 43427606
N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 43429887
2-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
CID 43455399
2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline
CID 43534177
4-(difluoromethylsulfonyl)-N-(oxolan-3-ylmethyl)aniline
CID 43683893
2-fluoro-5-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
CID 43717692
2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43726769

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline?
The IUPAC name of 2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline (CID 71977936) is 2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline.
What is the SMILES notation for 2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline?
The canonical SMILES for 2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline is CC(C)C1OCCC1CNc1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline?
The InChIKey is XDGRLRKALVVWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11(2)15-12(8-9-19-15)10-16-13-6-4-5-7-14(13)20(3,17)18/h4-7,11-12,15-16H,8-10H2,1-3H3.
What are the key properties of 2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline?
2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline has a molecular weight of 297.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline is sourced from PubChem (CID 71977936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).