1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol

C14H22N2O3S — CID 107213011

IUPAC1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
SMILESCCc1ccc(S(=O)(=O)N2CC(O)(C(C)C)C2)cc1N
InChIInChI=1S/C14H22N2O3S/c1-4-11-5-6-12(7-13(11)15)20(18,19)16-8-14(17,9-16)10(2)3/h5-7,10,17H,4,8-9,15H2,1-3H3
InChIKeyIDKPDFBKDMCBPF-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.22
Rot. Bonds4

About 1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol

1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol (PubChem CID 107213011) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol.

Molecular Properties

Compound Name1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
PubChem CID107213011
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
SMILESCCc1ccc(S(=O)(=O)N2CC(O)(C(C)C)C2)cc1N
InChIInChI=1S/C14H22N2O3S/c1-4-11-5-6-12(7-13(11)15)20(18,19)16-8-14(17,9-16)10(2)3/h5-7,10,17H,4,8-9,15H2,1-3H3
InChIKeyIDKPDFBKDMCBPF-UHFFFAOYSA-N
XLogP1.22
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.22
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

2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215836
5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline
CID 62205889
(3S)-1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 107212087
2-[4-(3-amino-4-ethylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501281
2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
CID 107215626
[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623881
1-(3-amino-4-ethylphenyl)sulfonylpiperidine-3-carboxamide
CID 43257281
1-(3-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol
CID 107212900
1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol
CID 107212691
3-amino-4-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43256978
2-[(3-amino-4-ethylphenyl)sulfonylamino]acetamide
CID 43257083
1-(5-amino-4-chloro-2-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
CID 107213068

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
The IUPAC name of 1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol (CID 107213011) is 1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol.
What is the SMILES notation for 1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
The canonical SMILES for 1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol is CCc1ccc(S(=O)(=O)N2CC(O)(C(C)C)C2)cc1N.
What is the InChIKey of 1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
The InChIKey is IDKPDFBKDMCBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-11-5-6-12(7-13(11)15)20(18,19)16-8-14(17,9-16)10(2)3/h5-7,10,17H,4,8-9,15H2,1-3H3.
What are the key properties of 1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol has a molecular weight of 298.41 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol is sourced from PubChem (CID 107213011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).