3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide

C11H16N4O4S — CID 82845629

IUPAC3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)C1
InChIInChI=1S/C11H16N4O4S/c1-14-5-4-8(7-14)13-20(18,19)9-2-3-11(15(16)17)10(12)6-9/h2-3,6,8,13H,4-5,7,12H2,1H3
InChIKeyYEPFFGJXEOHKNG-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.16
Rot. Bonds4

About 3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide

3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide (PubChem CID 82845629) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide
PubChem CID82845629
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)C1
InChIInChI=1S/C11H16N4O4S/c1-14-5-4-8(7-14)13-20(18,19)9-2-3-11(15(16)17)10(12)6-9/h2-3,6,8,13H,4-5,7,12H2,1H3
InChIKeyYEPFFGJXEOHKNG-UHFFFAOYSA-N
XLogP0.16
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-amino-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949568
3-amino-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 43373442
3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197698
3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 115421440
4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949736
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
3-amino-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949964
5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 61016123
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79186151
3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61464998
4-(methanesulfonamido)-N-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide
CID 166308941

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide (CID 82845629) is 3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide is CN1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)C1.
What is the InChIKey of 3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide?
The InChIKey is YEPFFGJXEOHKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-14-5-4-8(7-14)13-20(18,19)9-2-3-11(15(16)17)10(12)6-9/h2-3,6,8,13H,4-5,7,12H2,1H3.
What are the key properties of 3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide?
3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82845629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).