3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide

C13H22N2O4S — CID 106308624

IUPAC3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCOCCO)cc(N)c1C
InChIInChI=1S/C13H22N2O4S/c1-10-8-12(9-13(14)11(10)2)20(17,18)15-4-3-6-19-7-5-16/h8-9,15-16H,3-7,14H2,1-2H3
InChIKeyLFXYCSWQFRYGQC-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.56
Rot. Bonds8

About 3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide

3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide (PubChem CID 106308624) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide
PubChem CID106308624
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCOCCO)cc(N)c1C
InChIInChI=1S/C13H22N2O4S/c1-10-8-12(9-13(14)11(10)2)20(17,18)15-4-3-6-19-7-5-16/h8-9,15-16H,3-7,14H2,1-2H3
InChIKeyLFXYCSWQFRYGQC-UHFFFAOYSA-N
XLogP0.56
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide
CID 62499253
3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
CID 106308683
3-amino-5-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzenesulfonamide
CID 116791811
3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide
CID 106152997
5-amino-4-chloro-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzenesulfonamide
CID 106308667
2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide
CID 106308656
3-amino-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzenesulfonamide
CID 106308661
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 116791454
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide
CID 106139933
3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791681
3-amino-N-(cyclopentylmethyl)-4,5-dimethylbenzenesulfonamide
CID 43370956
5-bromo-N-[3-(2-hydroxyethoxy)propyl]pyridine-3-sulfonamide
CID 113431359

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide (CID 106308624) is 3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCOCCO)cc(N)c1C.
What is the InChIKey of 3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide?
The InChIKey is LFXYCSWQFRYGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-10-8-12(9-13(14)11(10)2)20(17,18)15-4-3-6-19-7-5-16/h8-9,15-16H,3-7,14H2,1-2H3.
What are the key properties of 3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide?
3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 106308624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).