N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide

C13H16ClN3O2S — CID 81281455

IUPACN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide
SMILESNCC#Cc1cc(Cl)ccc1NS(=O)(=O)N1CCCC1
InChIInChI=1S/C13H16ClN3O2S/c14-12-5-6-13(11(10-12)4-3-7-15)16-20(18,19)17-8-1-2-9-17/h5-6,10,16H,1-2,7-9,15H2
InChIKeySVEQDJBZOVBNQX-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.40
Rot. Bonds3

About N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide (PubChem CID 81281455) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide
PubChem CID81281455
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide
SMILESNCC#Cc1cc(Cl)ccc1NS(=O)(=O)N1CCCC1
InChIInChI=1S/C13H16ClN3O2S/c14-12-5-6-13(11(10-12)4-3-7-15)16-20(18,19)17-8-1-2-9-17/h5-6,10,16H,1-2,7-9,15H2
InChIKeySVEQDJBZOVBNQX-UHFFFAOYSA-N
XLogP1.40
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
CID 81280121
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide
CID 63333676
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyridine-3-sulfonamide
CID 81279894
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide
CID 81280680
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide
CID 81280127
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]azepan-2-one
CID 81274544
N-(4-amino-2-cyanophenyl)pyrrolidine-1-sulfonamide
CID 43550792
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine
CID 107652358
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea
CID 81280608
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-methylpiperidine-1-sulfonamide
CID 60814619
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide
CID 81280588
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
CID 81281301

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide (CID 81281455) is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide is NCC#Cc1cc(Cl)ccc1NS(=O)(=O)N1CCCC1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide?
The InChIKey is SVEQDJBZOVBNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c14-12-5-6-13(11(10-12)4-3-7-15)16-20(18,19)17-8-1-2-9-17/h5-6,10,16H,1-2,7-9,15H2.
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide?
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide has a molecular weight of 313.81 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 81281455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).