4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

C12H17N3O5S — CID 106607126

IUPAC4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCN1)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O5S/c1-14(8-9-3-2-6-13-9)21(19,20)10-4-5-12(16)11(7-10)15(17)18/h4-5,7,9,13,16H,2-3,6,8H2,1H3
InChIKeyIJAVALOLVJYRIG-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.67
Rot. Bonds5

About 4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (PubChem CID 106607126) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
PubChem CID106607126
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCN1)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O5S/c1-14(8-9-3-2-6-13-9)21(19,20)10-4-5-12(16)11(7-10)15(17)18/h4-5,7,9,13,16H,2-3,6,8H2,1H3
InChIKeyIJAVALOLVJYRIG-UHFFFAOYSA-N
XLogP0.67
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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

N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106606992
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607399
N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 62855121
4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659
2-chloro-N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607127
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 43213246
N,3,5-trimethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607033
3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607226
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 61067946
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
N-methyl-4-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607107
3-acetyl-N-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 106630402

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (CID 106607126) is 4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is CN(CC1CCCN1)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is IJAVALOLVJYRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-14(8-9-3-2-6-13-9)21(19,20)10-4-5-12(16)11(7-10)15(17)18/h4-5,7,9,13,16H,2-3,6,8H2,1H3.
What are the key properties of 4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106607126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).