2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide

C14H23N3O3S — CID 58586709

IUPAC2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide
SMILESCc1cc(NCCS(=O)(=O)NCC2CCCO2)ccc1N
InChIInChI=1S/C14H23N3O3S/c1-11-9-12(4-5-14(11)15)16-6-8-21(18,19)17-10-13-3-2-7-20-13/h4-5,9,13,16-17H,2-3,6-8,10,15H2,1H3
InChIKeyNPVRZMPSJNSXOB-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.09
Rot. Bonds7

About 2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide

2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide (PubChem CID 58586709) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide
PubChem CID58586709
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide
SMILESCc1cc(NCCS(=O)(=O)NCC2CCCO2)ccc1N
InChIInChI=1S/C14H23N3O3S/c1-11-9-12(4-5-14(11)15)16-6-8-21(18,19)17-10-13-3-2-7-20-13/h4-5,9,13,16-17H,2-3,6-8,10,15H2,1H3
InChIKeyNPVRZMPSJNSXOB-UHFFFAOYSA-N
XLogP1.09
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.09
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-(4-aminoanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide;dihydrochloride
CID 69203940
N-(4-amino-3-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246840
1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone
CID 104612228
ethyl 2-amino-5-(oxolan-2-ylmethylamino)benzoate
CID 61305308
2-amino-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 54888363
3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
CID 106513613
4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43115523
4-amino-2-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014134
2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide
CID 80646014
1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 30842118
4-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
CID 106513579
4-N-(oxolan-2-ylmethyl)-2-propylbenzene-1,4-diamine
CID 57243340

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide?
The IUPAC name of 2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide (CID 58586709) is 2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide is Cc1cc(NCCS(=O)(=O)NCC2CCCO2)ccc1N.
What is the InChIKey of 2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide?
The InChIKey is NPVRZMPSJNSXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-11-9-12(4-5-14(11)15)16-6-8-21(18,19)17-10-13-3-2-7-20-13/h4-5,9,13,16-17H,2-3,6-8,10,15H2,1H3.
What are the key properties of 2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide?
2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 58586709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).