(3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine

C13H19NO3S — CID 100663961

IUPAC(3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine
SMILESCCS(=O)(=O)c1ccc(N(C)[C@H]2CCOC2)cc1
InChIInChI=1S/C13H19NO3S/c1-3-18(15,16)13-6-4-11(5-7-13)14(2)12-8-9-17-10-12/h4-7,12H,3,8-10H2,1-2H3/t12-/m0/s1
InChIKeyBOJDYGCOLDYVJR-LBPRGKRZSA-N
MW269.37 g/mol
LogP1.71
Rot. Bonds4

About (3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine

(3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine (PubChem CID 100663961) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine.

Molecular Properties

Compound Name(3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine
PubChem CID100663961
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine
SMILESCCS(=O)(=O)c1ccc(N(C)[C@H]2CCOC2)cc1
InChIInChI=1S/C13H19NO3S/c1-3-18(15,16)13-6-4-11(5-7-13)14(2)12-8-9-17-10-12/h4-7,12H,3,8-10H2,1-2H3/t12-/m0/s1
InChIKeyBOJDYGCOLDYVJR-LBPRGKRZSA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfonyl-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]aniline
CID 99790164
4-amino-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741535
N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 99859364
4-(hydroxymethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745836
4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide
CID 82736898
6-(ethylamino)-N-methyl-N-(oxolan-3-yl)pyridine-3-sulfonamide
CID 82744212
N-methyl-N-(oxolan-3-yl)-4-(propylamino)benzenesulfonamide
CID 82744052
N-(4-ethylsulfonylphenyl)oxan-4-amine
CID 43610393
4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 79477174
N-ethyl-N-(4-ethylsulfonylphenyl)pyrrolidin-3-amine
CID 63300108
4-(1-hydroxyethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82748017
3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 82732341

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine?
The IUPAC name of (3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine (CID 100663961) is (3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine.
What is the SMILES notation for (3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine?
The canonical SMILES for (3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine is CCS(=O)(=O)c1ccc(N(C)[C@H]2CCOC2)cc1.
What is the InChIKey of (3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine?
The InChIKey is BOJDYGCOLDYVJR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-18(15,16)13-6-4-11(5-7-13)14(2)12-8-9-17-10-12/h4-7,12H,3,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine?
(3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine has a molecular weight of 269.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-ethylsulfonylphenyl)-N-methyloxolan-3-amine is sourced from PubChem (CID 100663961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).