2-(ethylamino)-4-nitrobenzenesulfonic acid

C8H10N2O5S — CID 14833051

IUPAC2-(ethylamino)-4-nitrobenzenesulfonic acid
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)O
InChIInChI=1S/C8H10N2O5S/c1-2-9-7-5-6(10(11)12)3-4-8(7)16(13,14)15/h3-5,9H,2H2,1H3,(H,13,14,15)
InChIKeyJFSMURJCLBDTCB-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.27
Rot. Bonds4

About 2-(ethylamino)-4-nitrobenzenesulfonic acid

2-(ethylamino)-4-nitrobenzenesulfonic acid (PubChem CID 14833051) has the molecular formula C8H10N2O5S and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-(ethylamino)-4-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-(ethylamino)-4-nitrobenzenesulfonic acid
PubChem CID14833051
Molecular FormulaC8H10N2O5S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name2-(ethylamino)-4-nitrobenzenesulfonic acid
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)O
InChIInChI=1S/C8H10N2O5S/c1-2-9-7-5-6(10(11)12)3-4-8(7)16(13,14)15/h3-5,9H,2H2,1H3,(H,13,14,15)
InChIKeyJFSMURJCLBDTCB-UHFFFAOYSA-N
XLogP1.27
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 62150954
2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 104554239
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62413872
N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62149900
1-[2-(ethylamino)-4-nitrophenyl]propan-1-one
CID 174545014
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63963778
N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62147833
N-[2-(ethylamino)-5-nitrophenyl]propanamide
CID 71408638
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
4-nitro-2-(pentylamino)benzenesulfonamide
CID 133462528

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-nitrobenzenesulfonic acid?
The IUPAC name of 2-(ethylamino)-4-nitrobenzenesulfonic acid (CID 14833051) is 2-(ethylamino)-4-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-(ethylamino)-4-nitrobenzenesulfonic acid?
The canonical SMILES for 2-(ethylamino)-4-nitrobenzenesulfonic acid is CCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)O.
What is the InChIKey of 2-(ethylamino)-4-nitrobenzenesulfonic acid?
The InChIKey is JFSMURJCLBDTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S/c1-2-9-7-5-6(10(11)12)3-4-8(7)16(13,14)15/h3-5,9H,2H2,1H3,(H,13,14,15).
What are the key properties of 2-(ethylamino)-4-nitrobenzenesulfonic acid?
2-(ethylamino)-4-nitrobenzenesulfonic acid has a molecular weight of 246.24 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-nitrobenzenesulfonic acid is sourced from PubChem (CID 14833051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).