1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine

C12H18N4O4S — CID 115993616

IUPAC1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(S(=O)(=O)c2cccc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H18N4O4S/c1-14(2)9-6-7-15(8-9)21(19,20)11-5-3-4-10(13)12(11)16(17)18/h3-5,9H,6-8,13H2,1-2H3
InChIKeyZVDUOTVBHAAAFD-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.50
Rot. Bonds4

About 1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine

1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine (PubChem CID 115993616) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
PubChem CID115993616
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(S(=O)(=O)c2cccc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H18N4O4S/c1-14(2)9-6-7-15(8-9)21(19,20)11-5-3-4-10(13)12(11)16(17)18/h3-5,9H,6-8,13H2,1-2H3
InChIKeyZVDUOTVBHAAAFD-UHFFFAOYSA-N
XLogP0.50
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.50
H-Bond Donors ≤ 51
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-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993280
2-nitro-3-pyrrolidin-1-ylsulfonylaniline
CID 112675256
3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline
CID 115993607
3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
CID 112675309
3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675324
4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one
CID 115993327
1-(2-amino-4-bromophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 63164439
3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993347
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 80747118
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583021
(3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 115548549
5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyridin-2-one
CID 63174689

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine (CID 115993616) is 1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(S(=O)(=O)c2cccc(N)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is ZVDUOTVBHAAAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-14(2)9-6-7-15(8-9)21(19,20)11-5-3-4-10(13)12(11)16(17)18/h3-5,9H,6-8,13H2,1-2H3.
What are the key properties of 1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine?
1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 314.37 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 115993616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).