4-(2-phenoxyethylamino)benzene-1,3-disulfonamide

C14H17N3O5S2 — CID 68803331

IUPAC4-(2-phenoxyethylamino)benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1ccc(NCCOc2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H17N3O5S2/c15-23(18,19)12-6-7-13(14(10-12)24(16,20)21)17-8-9-22-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H2,15,18,19)(H2,16,20,21)
InChIKeyHRJXKMMVGRRQRY-UHFFFAOYSA-N
MW371.44 g/mol
LogP0.47
Rot. Bonds7

About 4-(2-phenoxyethylamino)benzene-1,3-disulfonamide

4-(2-phenoxyethylamino)benzene-1,3-disulfonamide (PubChem CID 68803331) has the molecular formula C14H17N3O5S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-(2-phenoxyethylamino)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name4-(2-phenoxyethylamino)benzene-1,3-disulfonamide
PubChem CID68803331
Molecular FormulaC14H17N3O5S2
Molecular Weight371.44 g/mol
Exact Mass371.06
IUPAC Name4-(2-phenoxyethylamino)benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1ccc(NCCOc2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H17N3O5S2/c15-23(18,19)12-6-7-13(14(10-12)24(16,20)21)17-8-9-22-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H2,15,18,19)(H2,16,20,21)
InChIKeyHRJXKMMVGRRQRY-UHFFFAOYSA-N
XLogP0.47
TPSA141.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2-phenoxyethylamino)benzenesulfonamide
CID 79466327
2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 55377873
2-bromo-N-(2-phenoxyethyl)-5-sulfamoylbenzamide
CID 26676757
3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
CID 133317459
2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 2295787
2-fluoro-1-N-(3-phenoxypropyl)benzene-1,4-diamine
CID 62379839
N,N-diethyl-4-(2-phenoxyethylamino)benzenesulfonamide
CID 78841739
5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline
CID 116737071
6-(2-phenoxyethoxy)pyridine-3-sulfonamide
CID 115928056
3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide
CID 63827628
3-amino-4-(2-ethoxyethylamino)benzenesulfonamide
CID 43591103
3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
CID 133322160

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenoxyethylamino)benzene-1,3-disulfonamide?
The IUPAC name of 4-(2-phenoxyethylamino)benzene-1,3-disulfonamide (CID 68803331) is 4-(2-phenoxyethylamino)benzene-1,3-disulfonamide.
What is the SMILES notation for 4-(2-phenoxyethylamino)benzene-1,3-disulfonamide?
The canonical SMILES for 4-(2-phenoxyethylamino)benzene-1,3-disulfonamide is NS(=O)(=O)c1ccc(NCCOc2ccccc2)c(S(N)(=O)=O)c1.
What is the InChIKey of 4-(2-phenoxyethylamino)benzene-1,3-disulfonamide?
The InChIKey is HRJXKMMVGRRQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S2/c15-23(18,19)12-6-7-13(14(10-12)24(16,20)21)17-8-9-22-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H2,15,18,19)(H2,16,20,21).
What are the key properties of 4-(2-phenoxyethylamino)benzene-1,3-disulfonamide?
4-(2-phenoxyethylamino)benzene-1,3-disulfonamide has a molecular weight of 371.44 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenoxyethylamino)benzene-1,3-disulfonamide is sourced from PubChem (CID 68803331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).