2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride

C13H23Cl2N3O3S — CID 69203940

IUPAC2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride
SMILESCl.Cl.Nc1ccc(NCCS(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C13H21N3O3S.2ClH/c14-11-3-5-12(6-4-11)15-7-9-20(17,18)16-10-13-2-1-8-19-13;;/h3-6,13,15-16H,1-2,7-10,14H2;2*1H
InChIKeyJIIRNAUKHOAVKL-UHFFFAOYSA-N
MW372.32 g/mol
LogP1.62
Rot. Bonds7

About 2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride

2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride (PubChem CID 69203940) has the molecular formula C13H23Cl2N3O3S and a molecular weight of 372.32 g/mol. Its IUPAC name is 2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride
PubChem CID69203940
Molecular FormulaC13H23Cl2N3O3S
Molecular Weight372.32 g/mol
Exact Mass371.08
IUPAC Name2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride
SMILESCl.Cl.Nc1ccc(NCCS(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C13H21N3O3S.2ClH/c14-11-3-5-12(6-4-11)15-7-9-20(17,18)16-10-13-2-1-8-19-13;;/h3-6,13,15-16H,1-2,7-10,14H2;2*1H
InChIKeyJIIRNAUKHOAVKL-UHFFFAOYSA-N
XLogP1.62
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide
CID 58586709
5-amino-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43100522
4-amino-2-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014134
4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
CID 106513579
N-[4-(oxolan-2-ylmethylamino)phenyl]methanesulfonamide
CID 82833910
2-amino-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 54888363
1-chloro-N-(oxolan-2-ylmethyl)methanesulfonamide
CID 63665339
1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide
CID 27210861
1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 30842118
1-(2-aminophenyl)-N-(oxan-2-ylmethyl)methanesulfonamide
CID 62021688
4-amino-2-methyl-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61127442
2-[(sulfamoylamino)methyl]oxolane
CID 68548773

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride?
The IUPAC name of 2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride (CID 69203940) is 2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride.
What is the SMILES notation for 2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride?
The canonical SMILES for 2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride is Cl.Cl.Nc1ccc(NCCS(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of 2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride?
The InChIKey is JIIRNAUKHOAVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S.2ClH/c14-11-3-5-12(6-4-11)15-7-9-20(17,18)16-10-13-2-1-8-19-13;;/h3-6,13,15-16H,1-2,7-10,14H2;2*1H.
What are the key properties of 2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride?
2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride has a molecular weight of 372.32 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride is sourced from PubChem (CID 69203940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).