2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline

C12H17NO3S — CID 43724682

IUPAC2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccccc1NCC1CCOC1
InChIInChI=1S/C12H17NO3S/c1-17(14,15)12-5-3-2-4-11(12)13-8-10-6-7-16-9-10/h2-5,10,13H,6-9H2,1H3
InChIKeyGELMJBGVBOOKSJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.54
Rot. Bonds4

About 2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline

2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline (PubChem CID 43724682) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
PubChem CID43724682
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccccc1NCC1CCOC1
InChIInChI=1S/C12H17NO3S/c1-17(14,15)12-5-3-2-4-11(12)13-8-10-6-7-16-9-10/h2-5,10,13H,6-9H2,1H3
InChIKeyGELMJBGVBOOKSJ-UHFFFAOYSA-N
XLogP1.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxolan-3-ylmethylamino)-N-propan-2-ylbenzenesulfonamide
CID 61039943
2-methyl-3-(oxolan-3-ylmethylamino)benzenesulfonamide
CID 54867006
2-(ethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 55119396
2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline
CID 62385978
N-(oxan-3-ylmethyl)-2-propylsulfonylaniline
CID 61020152
2-methyl-3-(oxan-3-ylmethylamino)benzenesulfonamide
CID 55242224
2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 80563795
N-(oxolan-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 43191959
N-[3-(oxolan-3-ylmethylamino)phenyl]methanesulfonamide
CID 43208091
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline
CID 60856551
methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate
CID 43714476
N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203502

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline (CID 43724682) is 2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline is CS(=O)(=O)c1ccccc1NCC1CCOC1.
What is the InChIKey of 2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is GELMJBGVBOOKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-17(14,15)12-5-3-2-4-11(12)13-8-10-6-7-16-9-10/h2-5,10,13H,6-9H2,1H3.
What are the key properties of 2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline?
2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 255.34 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 43724682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).