1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol

C13H20N2O3S — CID 107212903

IUPAC1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol
SMILESCCCC1(O)CN(S(=O)(=O)c2cc(C)cc(N)c2)C1
InChIInChI=1S/C13H20N2O3S/c1-3-4-13(16)8-15(9-13)19(17,18)12-6-10(2)5-11(14)7-12/h5-7,16H,3-4,8-9,14H2,1-2H3
InChIKeyUTQJXPWEFNQTOC-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.11
Rot. Bonds4

About 1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol

1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol (PubChem CID 107212903) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol.

Molecular Properties

Compound Name1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol
PubChem CID107212903
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol
SMILESCCCC1(O)CN(S(=O)(=O)c2cc(C)cc(N)c2)C1
InChIInChI=1S/C13H20N2O3S/c1-3-4-13(16)8-15(9-13)19(17,18)12-6-10(2)5-11(14)7-12/h5-7,16H,3-4,8-9,14H2,1-2H3
InChIKeyUTQJXPWEFNQTOC-UHFFFAOYSA-N
XLogP1.11
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol
CID 107212900
1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol
CID 107212925
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-propylazetidin-3-ol
CID 103100234
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-5-methylaniline
CID 43256117
3-amino-N-[(1-hydroxycyclohexyl)methyl]-5-methylbenzenesulfonamide
CID 65102883
1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol
CID 107212892
3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 107215650
5-(3-hydroxy-3-propylazetidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 107215788
3-amino-5-methyl-N-pentylbenzenesulfonamide
CID 43256263
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
CID 43256206
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol
CID 80742602
(3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 107210595

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol?
The IUPAC name of 1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol (CID 107212903) is 1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol.
What is the SMILES notation for 1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol?
The canonical SMILES for 1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol is CCCC1(O)CN(S(=O)(=O)c2cc(C)cc(N)c2)C1.
What is the InChIKey of 1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol?
The InChIKey is UTQJXPWEFNQTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-4-13(16)8-15(9-13)19(17,18)12-6-10(2)5-11(14)7-12/h5-7,16H,3-4,8-9,14H2,1-2H3.
What are the key properties of 1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol?
1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol has a molecular weight of 284.38 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol is sourced from PubChem (CID 107212903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).