N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide

C10H21N3O2S — CID 79508880

IUPACN-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNC1=NCCC1)S(C)(=O)=O
InChIInChI=1S/C10H21N3O2S/c1-3-13(16(2,14)15)9-5-8-12-10-6-4-7-11-10/h3-9H2,1-2H3,(H,11,12)
InChIKeyRFKMIVHDNRRANF-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.44
Rot. Bonds6

About N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide

N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide (PubChem CID 79508880) has the molecular formula C10H21N3O2S and a molecular weight of 247.36 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide
PubChem CID79508880
Molecular FormulaC10H21N3O2S
Molecular Weight247.36 g/mol
Exact Mass247.14
IUPAC NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNC1=NCCC1)S(C)(=O)=O
InChIInChI=1S/C10H21N3O2S/c1-3-13(16(2,14)15)9-5-8-12-10-6-4-7-11-10/h3-9H2,1-2H3,(H,11,12)
InChIKeyRFKMIVHDNRRANF-UHFFFAOYSA-N
XLogP0.44
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide (CID 79508880) is N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide is CCN(CCCNC1=NCCC1)S(C)(=O)=O.
What is the InChIKey of N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide?
The InChIKey is RFKMIVHDNRRANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S/c1-3-13(16(2,14)15)9-5-8-12-10-6-4-7-11-10/h3-9H2,1-2H3,(H,11,12).
What are the key properties of N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide?
N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide has a molecular weight of 247.36 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-pyrrol-5-ylamino)propyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 79508880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).