4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline

C13H20N2O3S — CID 43611643

IUPAC4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline
SMILESCCC1COCCN1S(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H20N2O3S/c1-2-13-9-18-8-7-15(13)19(16,17)10-11-3-5-12(14)6-4-11/h3-6,13H,2,7-10,14H2,1H3
InChIKeyLKYLAIREGWGMRG-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.21
Rot. Bonds4

About 4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline

4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline (PubChem CID 43611643) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline
PubChem CID43611643
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline
SMILESCCC1COCCN1S(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H20N2O3S/c1-2-13-9-18-8-7-15(13)19(16,17)10-11-3-5-12(14)6-4-11/h3-6,13H,2,7-10,14H2,1H3
InChIKeyLKYLAIREGWGMRG-UHFFFAOYSA-N
XLogP1.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine
CID 65480190
4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline
CID 62987423
4-[4-(2-chloroethyl)phenyl]sulfonyl-3-ethylmorpholine
CID 43662640
[4-[(2-ethylpyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine
CID 54885835
2-[4-(3-ethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43612964
4-[(2,5-dimethylmorpholin-4-yl)sulfonylmethyl]aniline
CID 43544294
5-bromo-2-(3-ethylmorpholin-4-yl)sulfonylaniline
CID 43611692
3-ethyl-4-(pyrrolidin-2-ylmethylsulfonyl)morpholine
CID 54972436
3-ethyl-4-(piperidin-4-ylmethylsulfonyl)morpholine
CID 54972435
3-benzyl-4-propylsulfonylmorpholine
CID 110749966
2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146845
3-[4-(3-ethylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60823840

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline?
The IUPAC name of 4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline (CID 43611643) is 4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline.
What is the SMILES notation for 4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline?
The canonical SMILES for 4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline is CCC1COCCN1S(=O)(=O)Cc1ccc(N)cc1.
What is the InChIKey of 4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline?
The InChIKey is LKYLAIREGWGMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-13-9-18-8-7-15(13)19(16,17)10-11-3-5-12(14)6-4-11/h3-6,13H,2,7-10,14H2,1H3.
What are the key properties of 4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline?
4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline has a molecular weight of 284.38 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline is sourced from PubChem (CID 43611643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).