1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol

C13H18N2O3S — CID 107212621

IUPAC1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol
SMILESNc1ccc(CS(=O)(=O)N2CC(O)(C3CC3)C2)cc1
InChIInChI=1S/C13H18N2O3S/c14-12-5-1-10(2-6-12)7-19(17,18)15-8-13(16,9-15)11-3-4-11/h1-2,5-6,11,16H,3-4,7-9,14H2
InChIKeyUALAHZKRTWOCLW-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.56
Rot. Bonds4

About 1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol

1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol (PubChem CID 107212621) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol.

Molecular Properties

Compound Name1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol
PubChem CID107212621
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol
SMILESNc1ccc(CS(=O)(=O)N2CC(O)(C3CC3)C2)cc1
InChIInChI=1S/C13H18N2O3S/c14-12-5-1-10(2-6-12)7-19(17,18)15-8-13(16,9-15)11-3-4-11/h1-2,5-6,11,16H,3-4,7-9,14H2
InChIKeyUALAHZKRTWOCLW-UHFFFAOYSA-N
XLogP0.56
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.56
H-Bond Donors ≤ 52
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

[1-[(4-aminophenyl)methylsulfonyl]piperidin-4-yl]methanol
CID 43133135
4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline
CID 114407534
4-[(2,2-dimethylmorpholin-4-yl)sulfonylmethyl]aniline
CID 43592435
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline
CID 79166016
1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine
CID 63168569
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline
CID 61107563
1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide
CID 103194236
4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline
CID 62987423
4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid
CID 107215693
1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline
CID 161215588
1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-3-cyclopropylazetidin-3-ol
CID 107212589
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol?
The IUPAC name of 1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol (CID 107212621) is 1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol.
What is the SMILES notation for 1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol?
The canonical SMILES for 1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol is Nc1ccc(CS(=O)(=O)N2CC(O)(C3CC3)C2)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol?
The InChIKey is UALAHZKRTWOCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c14-12-5-1-10(2-6-12)7-19(17,18)15-8-13(16,9-15)11-3-4-11/h1-2,5-6,11,16H,3-4,7-9,14H2.
What are the key properties of 1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol?
1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol has a molecular weight of 282.36 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol is sourced from PubChem (CID 107212621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).