3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide

C8H11N3O5S — CID 54042342

IUPAC3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(N)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O5S/c1-10(2)17(15,16)5-3-6(9)8(12)7(4-5)11(13)14/h3-4,12H,9H2,1-2H3
InChIKeyLNFJEWHQPCSBID-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.13
Rot. Bonds3

About 3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide

3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 54042342) has the molecular formula C8H11N3O5S and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide
PubChem CID54042342
Molecular FormulaC8H11N3O5S
Molecular Weight261.26 g/mol
Exact Mass261.04
IUPAC Name3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(N)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O5S/c1-10(2)17(15,16)5-3-6(9)8(12)7(4-5)11(13)14/h3-4,12H,9H2,1-2H3
InChIKeyLNFJEWHQPCSBID-UHFFFAOYSA-N
XLogP0.13
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
CID 45157719
CID 45157719
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide
CID 63198674
4-amino-3-hydroxy-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 3024163
4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide
CID 43263670
4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 43162671
4-(2-aminoethoxy)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 55065259
2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
CID 15607727
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 115701984
3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
CID 112664013

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide (CID 54042342) is 3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide is CN(C)S(=O)(=O)c1cc(N)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is LNFJEWHQPCSBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5S/c1-10(2)17(15,16)5-3-6(9)8(12)7(4-5)11(13)14/h3-4,12H,9H2,1-2H3.
What are the key properties of 3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide?
3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 261.26 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 54042342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).