(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate

C14H15N3O6S — CID 12018844

IUPAC(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate
SMILESNc1ccc(OS(=O)(=O)c2ccc(NCCO)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O6S/c15-13-6-3-11(9-14(13)17(19)20)23-24(21,22)12-4-1-10(2-5-12)16-7-8-18/h1-6,9,16,18H,7-8,15H2
InChIKeyLCHYQXJPCALOHD-UHFFFAOYSA-N
MW353.36 g/mol
LogP1.35
Rot. Bonds7

About (4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate

(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate (PubChem CID 12018844) has the molecular formula C14H15N3O6S and a molecular weight of 353.36 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate
PubChem CID12018844
Molecular FormulaC14H15N3O6S
Molecular Weight353.36 g/mol
Exact Mass353.07
IUPAC Name(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate
SMILESNc1ccc(OS(=O)(=O)c2ccc(NCCO)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O6S/c15-13-6-3-11(9-14(13)17(19)20)23-24(21,22)12-4-1-10(2-5-12)16-7-8-18/h1-6,9,16,18H,7-8,15H2
InChIKeyLCHYQXJPCALOHD-UHFFFAOYSA-N
XLogP1.35
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 15585517
(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate
CID 21386594
(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate
CID 21386672
(4-amino-3-nitrophenyl) 3-bromobenzenesulfonate
CID 21386627
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
CID 15585522
(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347914
2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol
CID 87924364
(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347881
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide
CID 27993402
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
2-amino-4-(2-hydroxyethylamino)benzenesulfonamide
CID 79467584

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate?
The IUPAC name of (4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate (CID 12018844) is (4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate.
What is the SMILES notation for (4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate?
The canonical SMILES for (4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate is Nc1ccc(OS(=O)(=O)c2ccc(NCCO)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate?
The InChIKey is LCHYQXJPCALOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6S/c15-13-6-3-11(9-14(13)17(19)20)23-24(21,22)12-4-1-10(2-5-12)16-7-8-18/h1-6,9,16,18H,7-8,15H2.
What are the key properties of (4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate?
(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate has a molecular weight of 353.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate is sourced from PubChem (CID 12018844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).