3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide

C11H18N4O2S — CID 54949572

IUPAC3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide
SMILESCN1CCC(Nc2cc(N)cc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C11H18N4O2S/c1-15-3-2-9(7-15)14-10-4-8(12)5-11(6-10)18(13,16)17/h4-6,9,14H,2-3,7,12H2,1H3,(H2,13,16,17)
InChIKeyPRMXKJPQQVQFOD-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.03
Rot. Bonds3

About 3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide

3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide (PubChem CID 54949572) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide
PubChem CID54949572
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide
SMILESCN1CCC(Nc2cc(N)cc(S(N)(=O)=O)c2)C1
InChIInChI=1S/C11H18N4O2S/c1-15-3-2-9(7-15)14-10-4-8(12)5-11(6-10)18(13,16)17/h4-6,9,14H,2-3,7,12H2,1H3,(H2,13,16,17)
InChIKeyPRMXKJPQQVQFOD-UHFFFAOYSA-N
XLogP0.03
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-[(3-methylcyclohexyl)amino]benzenesulfonamide
CID 54887701
3-amino-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949964
3-amino-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949568
3-amino-5-[(2,2-dimethylcyclopentyl)amino]benzenesulfonamide
CID 79861558
N-(3-bromo-5-methylphenyl)-1-methylpyrrolidin-3-amine
CID 107582028
3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzenesulfonamide
CID 43775785
3,4-dimethyl-5-[(1-methylazepan-4-yl)amino]benzenesulfonamide
CID 65070560
3-amino-5-(1-cyclopropylbutan-2-ylamino)benzenesulfonamide
CID 63995222
3-bromo-2-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine
CID 79532045
3-amino-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 55204348
N-(3-bromo-4-methylphenyl)-1-methylpyrrolidin-3-amine
CID 63333499
N-(3-chloro-5-fluorophenyl)-1-methylpyrrolidin-3-amine
CID 103818356

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide (CID 54949572) is 3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide is CN1CCC(Nc2cc(N)cc(S(N)(=O)=O)c2)C1.
What is the InChIKey of 3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide?
The InChIKey is PRMXKJPQQVQFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-15-3-2-9(7-15)14-10-4-8(12)5-11(6-10)18(13,16)17/h4-6,9,14H,2-3,7,12H2,1H3,(H2,13,16,17).
What are the key properties of 3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide?
3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide has a molecular weight of 270.36 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide is sourced from PubChem (CID 54949572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).