2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide

C13H22N2O4S — CID 106308656

IUPAC2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCCOCCO)c1N
InChIInChI=1S/C13H22N2O4S/c1-10-4-5-11(2)13(12(10)14)20(17,18)15-6-3-8-19-9-7-16/h4-5,15-16H,3,6-9,14H2,1-2H3
InChIKeyLFAZLSIFCMPRNZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.56
Rot. Bonds8

About 2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide

2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide (PubChem CID 106308656) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide
PubChem CID106308656
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCCOCCO)c1N
InChIInChI=1S/C13H22N2O4S/c1-10-4-5-11(2)13(12(10)14)20(17,18)15-6-3-8-19-9-7-16/h4-5,15-16H,3,6-9,14H2,1-2H3
InChIKeyLFAZLSIFCMPRNZ-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

2-amino-N-(4-methoxybutyl)-3,6-dimethylbenzenesulfonamide
CID 103171397
3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide
CID 106308624
3-amino-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzenesulfonamide
CID 106308661
6-amino-2,3-dimethyl-N-(3-propoxypropyl)benzenesulfonamide
CID 82949733
3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
CID 106308683
5-amino-4-chloro-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzenesulfonamide
CID 106308667
3-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 103171406
2-amino-N-(2-bromoprop-2-enyl)-3,6-dimethylbenzenesulfonamide
CID 103171769
4-amino-2,6-dimethyl-N-(3-propoxypropyl)benzenesulfonamide
CID 82950627
2-amino-5-bromo-N-[3-(2-hydroxyethoxy)propyl]benzenesulfonamide
CID 106308704
3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide
CID 62499253
2-amino-N-[2-(diethylamino)ethyl]-3,6-dimethylbenzenesulfonamide
CID 103170957

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide (CID 106308656) is 2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCCOCCO)c1N.
What is the InChIKey of 2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide?
The InChIKey is LFAZLSIFCMPRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-10-4-5-11(2)13(12(10)14)20(17,18)15-6-3-8-19-9-7-16/h4-5,15-16H,3,6-9,14H2,1-2H3.
What are the key properties of 2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide?
2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-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 2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 106308656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).