1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol

C14H22N2O3S2 — CID 107212892

IUPAC1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol
SMILESCCCC1(O)CN(S(=O)(=O)CCSc2ccc(N)cc2)C1
InChIInChI=1S/C14H22N2O3S2/c1-2-7-14(17)10-16(11-14)21(18,19)9-8-20-13-5-3-12(15)4-6-13/h3-6,17H,2,7-11,15H2,1H3
InChIKeyPVRDARKRVABFMI-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.54
Rot. Bonds7

About 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol

1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol (PubChem CID 107212892) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol
PubChem CID107212892
Molecular FormulaC14H22N2O3S2
Molecular Weight330.47 g/mol
Exact Mass330.11
IUPAC Name1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol
SMILESCCCC1(O)CN(S(=O)(=O)CCSc2ccc(N)cc2)C1
InChIInChI=1S/C14H22N2O3S2/c1-2-7-14(17)10-16(11-14)21(18,19)9-8-20-13-5-3-12(15)4-6-13/h3-6,17H,2,7-11,15H2,1H3
InChIKeyPVRDARKRVABFMI-UHFFFAOYSA-N
XLogP1.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline
CID 104957681
1-(4-chlorobutylsulfonyl)-3-propylazetidin-3-ol
CID 107858937
[(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol
CID 107212320
1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol
CID 107212925
1-(3-amino-5-methylphenyl)sulfonyl-3-propylazetidin-3-ol
CID 107212903
4-(2-propan-2-ylsulfonylethylsulfanyl)aniline
CID 106725571
1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea
CID 116645790
2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
CID 65104149
2-(4-aminophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]ethanesulfonamide
CID 107213650
2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide
CID 106223717
2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 83003734
(5-amino-2-fluorophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107210704

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol?
The IUPAC name of 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol (CID 107212892) is 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol.
What is the SMILES notation for 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol?
The canonical SMILES for 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol is CCCC1(O)CN(S(=O)(=O)CCSc2ccc(N)cc2)C1.
What is the InChIKey of 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol?
The InChIKey is PVRDARKRVABFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-2-7-14(17)10-16(11-14)21(18,19)9-8-20-13-5-3-12(15)4-6-13/h3-6,17H,2,7-11,15H2,1H3.
What are the key properties of 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol?
1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol has a molecular weight of 330.47 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol is sourced from PubChem (CID 107212892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).