2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide

C12H20N4O2S — CID 79467514

IUPAC2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide
SMILESCN(C)C1CCN(c2ccc(S(N)(=O)=O)c(N)c2)C1
InChIInChI=1S/C12H20N4O2S/c1-15(2)10-5-6-16(8-10)9-3-4-12(11(13)7-9)19(14,17)18/h3-4,7,10H,5-6,8,13H2,1-2H3,(H2,14,17,18)
InChIKeyVAROLIUISPNFTG-UHFFFAOYSA-N
MW284.39 g/mol
LogP0.06
Rot. Bonds3

About 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide

2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide (PubChem CID 79467514) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide
PubChem CID79467514
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide
SMILESCN(C)C1CCN(c2ccc(S(N)(=O)=O)c(N)c2)C1
InChIInChI=1S/C12H20N4O2S/c1-15(2)10-5-6-16(8-10)9-3-4-12(11(13)7-9)19(14,17)18/h3-4,7,10H,5-6,8,13H2,1-2H3,(H2,14,17,18)
InChIKeyVAROLIUISPNFTG-UHFFFAOYSA-N
XLogP0.06
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-4-methylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164363
2-amino-4-(4-methoxypiperidin-1-yl)benzenesulfonamide
CID 79466596
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 113419808
2-amino-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
CID 79466266
1-(3-amino-4-sulfamoylphenyl)piperidine-4-carboxamide
CID 79466325
2-amino-4-(4-ethylazepan-1-yl)benzenesulfonamide
CID 79466454
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568
2,7-bis[3-(dimethylamino)pyrrolidin-1-yl]fluoren-9-one;dihydrochloride
CID 67164499
2-amino-4-piperazin-1-ylbenzenesulfonamide
CID 79466445
2-amino-4-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide
CID 79466909
1-(4-amino-3-propan-2-yloxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 77241165
1-(3-amino-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 55130361

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide (CID 79467514) is 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide is CN(C)C1CCN(c2ccc(S(N)(=O)=O)c(N)c2)C1.
What is the InChIKey of 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is VAROLIUISPNFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-15(2)10-5-6-16(8-10)9-3-4-12(11(13)7-9)19(14,17)18/h3-4,7,10H,5-6,8,13H2,1-2H3,(H2,14,17,18).
What are the key properties of 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide?
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 284.39 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 79467514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).