1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol

C13H21NO4S — CID 54999146

IUPAC1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol
SMILESCCS(=O)(=O)c1ccc(N(C)CC(O)COC)cc1
InChIInChI=1S/C13H21NO4S/c1-4-19(16,17)13-7-5-11(6-8-13)14(2)9-12(15)10-18-3/h5-8,12,15H,4,9-10H2,1-3H3
InChIKeyKEWLDMLWKFAEHA-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.92
Rot. Bonds7

About 1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol

1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol (PubChem CID 54999146) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol
PubChem CID54999146
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol
SMILESCCS(=O)(=O)c1ccc(N(C)CC(O)COC)cc1
InChIInChI=1S/C13H21NO4S/c1-4-19(16,17)13-7-5-11(6-8-13)14(2)9-12(15)10-18-3/h5-8,12,15H,4,9-10H2,1-3H3
InChIKeyKEWLDMLWKFAEHA-UHFFFAOYSA-N
XLogP0.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline
CID 80674911
1-methoxy-3-(4-methoxy-N-methylanilino)propan-2-ol
CID 3725441
1-(4-ethylsulfonyl-N-methylanilino)propan-2-one
CID 115234607
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
CID 113400011
6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-methylindole-2,3-dione
CID 81309564
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile
CID 79671885
1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine
CID 63759949
1-(4-amino-3-methoxy-N-methylanilino)-3-methoxypropan-2-ol
CID 63676060
4-ethylsulfonyl-N-(1-methoxypropan-2-yl)aniline
CID 43453355
4-(4-ethylsulfonyl-N-methylanilino)butan-2-one
CID 115235556
2-(4-ethylsulfonyl-N-methylanilino)propanoic acid
CID 62637934
1-(benzenesulfonyl)-3-methoxypropan-2-ol
CID 107508907

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol?
The IUPAC name of 1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol (CID 54999146) is 1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol.
What is the SMILES notation for 1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol?
The canonical SMILES for 1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol is CCS(=O)(=O)c1ccc(N(C)CC(O)COC)cc1.
What is the InChIKey of 1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol?
The InChIKey is KEWLDMLWKFAEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-4-19(16,17)13-7-5-11(6-8-13)14(2)9-12(15)10-18-3/h5-8,12,15H,4,9-10H2,1-3H3.
What are the key properties of 1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol?
1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol has a molecular weight of 287.38 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol is sourced from PubChem (CID 54999146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).