4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide

C12H18N4O4S — CID 103976818

IUPAC4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
SMILESCC(N)C1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H18N4O4S/c1-8(13)9-4-5-15(7-9)11-3-2-10(21(14,19)20)6-12(11)16(17)18/h2-3,6,8-9H,4-5,7,13H2,1H3,(H2,14,19,20)
InChIKeyBHBIXVDKVOUEKM-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.42
Rot. Bonds4

About 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide

4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide (PubChem CID 103976818) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
PubChem CID103976818
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
SMILESCC(N)C1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H18N4O4S/c1-8(13)9-4-5-15(7-9)11-3-2-10(21(14,19)20)6-12(11)16(17)18/h2-3,6,8-9H,4-5,7,13H2,1H3,(H2,14,19,20)
InChIKeyBHBIXVDKVOUEKM-UHFFFAOYSA-N
XLogP0.42
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.42
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

1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
2-methyl-N-[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]propanamide
CID 55828149
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 103976893
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 103976874
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112627808
1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976043
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
CID 55828579
1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
CID 113418081

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide (CID 103976818) is 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide is CC(N)C1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide?
The InChIKey is BHBIXVDKVOUEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-8(13)9-4-5-15(7-9)11-3-2-10(21(14,19)20)6-12(11)16(17)18/h2-3,6,8-9H,4-5,7,13H2,1H3,(H2,14,19,20).
What are the key properties of 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide?
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide has a molecular weight of 314.37 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 103976818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).