N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C13H21N3O4S2 — CID 119962244

IUPACN-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESNCCCNS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C13H21N3O4S2/c14-7-4-8-15-21(17,18)12-5-3-6-13(11-12)22(19,20)16-9-1-2-10-16/h3,5-6,11,15H,1-2,4,7-10,14H2
InChIKeyVDXPISOUZKTZDT-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.10
Rot. Bonds7

About N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 119962244) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID119962244
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC NameN-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESNCCCNS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C13H21N3O4S2/c14-7-4-8-15-21(17,18)12-5-3-6-13(11-12)22(19,20)16-9-1-2-10-16/h3,5-6,11,15H,1-2,4,7-10,14H2
InChIKeyVDXPISOUZKTZDT-UHFFFAOYSA-N
XLogP0.10
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-3-chlorobenzenesulfonamide;hydrochloride
CID 119962046
4-amino-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262517
N-[(2R)-2-(ethylamino)propyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride
CID 120664735
4-amino-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide
CID 119312860
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
1-(3-methylsulfonylphenyl)sulfonylazepane
CID 6457455
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
3-fluoro-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 100653397
2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 82092572
[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988934
N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 7996091

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 119962244) is N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide is NCCCNS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is VDXPISOUZKTZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c14-7-4-8-15-21(17,18)12-5-3-6-13(11-12)22(19,20)16-9-1-2-10-16/h3,5-6,11,15H,1-2,4,7-10,14H2.
What are the key properties of N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 347.46 g/mol, XLogP of 0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 119962244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).