[4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate

C11H13N3O5S — CID 175525593

IUPAC[4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate
SMILESNc1ccc(OC(=O)N=S(=O)=O)cc1NCC1CCO1
InChIInChI=1S/C11H13N3O5S/c12-9-2-1-7(19-11(15)14-20(16)17)5-10(9)13-6-8-3-4-18-8/h1-2,5,8,13H,3-4,6,12H2
InChIKeyJVGCVHDWLZIKRP-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.03
Rot. Bonds4

About [4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate

[4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate (PubChem CID 175525593) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is [4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate.

Molecular Properties

Compound Name[4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate
PubChem CID175525593
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name[4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate
SMILESNc1ccc(OC(=O)N=S(=O)=O)cc1NCC1CCO1
InChIInChI=1S/C11H13N3O5S/c12-9-2-1-7(19-11(15)14-20(16)17)5-10(9)13-6-8-3-4-18-8/h1-2,5,8,13H,3-4,6,12H2
InChIKeyJVGCVHDWLZIKRP-UHFFFAOYSA-N
XLogP1.03
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
4-amino-N-hydroxy-3-[[(2S)-oxetan-2-yl]methylamino]benzamide
CID 178171731
[3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate
CID 175450962
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490
4-amino-N-methyl-3-(oxolan-2-ylmethylamino)benzamide
CID 63356726
2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 175517445
2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine
CID 170938453
methyl 5-amino-4-(oxetan-2-ylmethylamino)pyridine-2-carboxylate
CID 163570552
6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 43115518
[3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate
CID 175451018
4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 167003262
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate?
The IUPAC name of [4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate (CID 175525593) is [4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate.
What is the SMILES notation for [4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate?
The canonical SMILES for [4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate is Nc1ccc(OC(=O)N=S(=O)=O)cc1NCC1CCO1.
What is the InChIKey of [4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate?
The InChIKey is JVGCVHDWLZIKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c12-9-2-1-7(19-11(15)14-20(16)17)5-10(9)13-6-8-3-4-18-8/h1-2,5,8,13H,3-4,6,12H2.
What are the key properties of [4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate?
[4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate has a molecular weight of 299.31 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate is sourced from PubChem (CID 175525593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).