4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C12H17N3O5S — CID 60656162

IUPAC4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCCC2)ccc1O
InChIInChI=1S/C12H17N3O5S/c16-12-4-3-10(9-11(12)15(17)18)21(19,20)13-5-8-14-6-1-2-7-14/h3-4,9,13,16H,1-2,5-8H2
InChIKeyOQBAUYQFZNDUHT-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.67
Rot. Bonds6

About 4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 60656162) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID60656162
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCCC2)ccc1O
InChIInChI=1S/C12H17N3O5S/c16-12-4-3-10(9-11(12)15(17)18)21(19,20)13-5-8-14-6-1-2-7-14/h3-4,9,13,16H,1-2,5-8H2
InChIKeyOQBAUYQFZNDUHT-UHFFFAOYSA-N
XLogP0.67
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
4-chloro-2-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 4227983
4-hydroxy-N-(4-methoxybutyl)-3-nitrobenzenesulfonamide
CID 61073218
3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966169
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43400349
5-amino-4-nitro-N-(2-piperidin-1-ylethyl)thiophene-2-sulfonamide
CID 80731215
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 60656162) is 4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCCC2)ccc1O.
What is the InChIKey of 4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is OQBAUYQFZNDUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c16-12-4-3-10(9-11(12)15(17)18)21(19,20)13-5-8-14-6-1-2-7-14/h3-4,9,13,16H,1-2,5-8H2.
What are the key properties of 4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 60656162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).