1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate

C10H16N2O9S3 — CID 174742087

IUPAC1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate
SMILESCC(O)OS(=O)(=O)OS(=O)(=O)CCNS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C10H16N2O9S3/c1-8(13)20-24(18,19)21-22(14,15)7-6-12-23(16,17)10-4-2-9(11)3-5-10/h2-5,8,12-13H,6-7,11H2,1H3
InChIKeyKBEHLMAYJYTRKS-UHFFFAOYSA-N
MW404.44 g/mol
LogP-1.51
Rot. Bonds9

About 1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate

1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate (PubChem CID 174742087) has the molecular formula C10H16N2O9S3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate.

Molecular Properties

Compound Name1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate
PubChem CID174742087
Molecular FormulaC10H16N2O9S3
Molecular Weight404.44 g/mol
Exact Mass404.00
IUPAC Name1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate
SMILESCC(O)OS(=O)(=O)OS(=O)(=O)CCNS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C10H16N2O9S3/c1-8(13)20-24(18,19)21-22(14,15)7-6-12-23(16,17)10-4-2-9(11)3-5-10/h2-5,8,12-13H,6-7,11H2,1H3
InChIKeyKBEHLMAYJYTRKS-UHFFFAOYSA-N
XLogP-1.51
TPSA179.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-[2-[(4-aminophenyl)sulfonylamino]ethylsulfonyl]ethyl]benzenesulfonamide
CID 141378845
4-amino-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65036872
4-amino-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43545911
4-amino-N-(5-hydroxypentyl)benzenesulfonamide
CID 107316374
4-amino-N-(3-phenylbutyl)benzenesulfonamide
CID 62986614
4-amino-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
CID 113431244
N-(3-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide
CID 64913123
4-amino-N-(2-bromoethyl)benzenesulfonamide
CID 125484136
(2S)-2-amino-4-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 67154285
N-[2-(ethylsulfamoyl)ethyl]-4-(1-hydroxyethyl)benzenesulfonamide
CID 106341929
4-(1-hydroxyethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43546344
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate?
The IUPAC name of 1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate (CID 174742087) is 1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate.
What is the SMILES notation for 1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate?
The canonical SMILES for 1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate is CC(O)OS(=O)(=O)OS(=O)(=O)CCNS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate?
The InChIKey is KBEHLMAYJYTRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O9S3/c1-8(13)20-24(18,19)21-22(14,15)7-6-12-23(16,17)10-4-2-9(11)3-5-10/h2-5,8,12-13H,6-7,11H2,1H3.
What are the key properties of 1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate?
1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate has a molecular weight of 404.44 g/mol, XLogP of -1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethoxysulfonyl 2-[(4-aminophenyl)sulfonylamino]ethanesulfonate is sourced from PubChem (CID 174742087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).