N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide

C9H17N3O2S — CID 115686088

IUPACN-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cc[nH]c1
InChIInChI=1S/C9H17N3O2S/c1-15(13,14)12-5-2-4-10-7-9-3-6-11-8-9/h3,6,8,10-12H,2,4-5,7H2,1H3
InChIKeyMRHKVAYTYOSDHF-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.04
Rot. Bonds7

About N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide

N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide (PubChem CID 115686088) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide
PubChem CID115686088
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC NameN-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cc[nH]c1
InChIInChI=1S/C9H17N3O2S/c1-15(13,14)12-5-2-4-10-7-9-3-6-11-8-9/h3,6,8,10-12H,2,4-5,7H2,1H3
InChIKeyMRHKVAYTYOSDHF-UHFFFAOYSA-N
XLogP0.04
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide (CID 115686088) is N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide is CS(=O)(=O)NCCCNCc1cc[nH]c1.
What is the InChIKey of N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide?
The InChIKey is MRHKVAYTYOSDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-15(13,14)12-5-2-4-10-7-9-3-6-11-8-9/h3,6,8,10-12H,2,4-5,7H2,1H3.
What are the key properties of N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide?
N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide has a molecular weight of 231.32 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide is sourced from PubChem (CID 115686088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).