2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide

C13H21N3O3S — CID 80646014

IUPAC2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCC2CCCO2)cc1N
InChIInChI=1S/C13H21N3O3S/c1-15-20(17,18)13-5-4-10(9-12(13)14)16-7-6-11-3-2-8-19-11/h4-5,9,11,15-16H,2-3,6-8,14H2,1H3
InChIKeyOREWKZWLQVAUNH-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.16
Rot. Bonds6

About 2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide

2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide (PubChem CID 80646014) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide
PubChem CID80646014
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCC2CCCO2)cc1N
InChIInChI=1S/C13H21N3O3S/c1-15-20(17,18)13-5-4-10(9-12(13)14)16-7-6-11-3-2-8-19-11/h4-5,9,11,15-16H,2-3,6-8,14H2,1H3
InChIKeyOREWKZWLQVAUNH-UHFFFAOYSA-N
XLogP1.16
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 80646367
2-amino-4-(3-cyclopentylpropylamino)-N-methylbenzenesulfonamide
CID 106007200
2-amino-N-methyl-4-[(2-methyloxolan-3-yl)amino]benzenesulfonamide
CID 82725123
4-fluoro-3-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181207
2-amino-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61125684
4-amino-2-methyl-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61127442
2-amino-N-methyl-4-(octylamino)benzenesulfonamide
CID 115566200
2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 81273129
N-[2-(oxolan-2-yl)ethyl]-4-(propylamino)benzenesulfonamide
CID 62159061
2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide
CID 58586709
3-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 78925566
2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide
CID 82942729

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide (CID 80646014) is 2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NCCC2CCCO2)cc1N.
What is the InChIKey of 2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide?
The InChIKey is OREWKZWLQVAUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-15-20(17,18)13-5-4-10(9-12(13)14)16-7-6-11-3-2-8-19-11/h4-5,9,11,15-16H,2-3,6-8,14H2,1H3.
What are the key properties of 2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide?
2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide has a molecular weight of 299.40 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 80646014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).