2-[3-(benzenesulfonyl)propyl]guanidine

C10H15N3O2S — CID 51131551

IUPAC2-[3-(benzenesulfonyl)propyl]guanidine
SMILESNC(N)=NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H15N3O2S/c11-10(12)13-7-4-8-16(14,15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,11,12,13)
InChIKeySFEFIFVDVFDCEV-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.12
Rot. Bonds5

About 2-[3-(benzenesulfonyl)propyl]guanidine

2-[3-(benzenesulfonyl)propyl]guanidine (PubChem CID 51131551) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]guanidine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]guanidine
PubChem CID51131551
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name2-[3-(benzenesulfonyl)propyl]guanidine
SMILESNC(N)=NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H15N3O2S/c11-10(12)13-7-4-8-16(14,15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,11,12,13)
InChIKeySFEFIFVDVFDCEV-UHFFFAOYSA-N
XLogP0.12
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111085320
2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111085304
N'-[3-(benzenesulfonyl)propyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920487
2-[4-(2-bromophenyl)sulfonylbutyl]guanidine
CID 57006965
7-(benzenesulfonyl)heptanoic acid
CID 70396928
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
2-[3-(benzenesulfonyl)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085346
1-[3-(benzenesulfonyl)propyl]-1-chlorourea
CID 141088968
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136921756
4-bromobutylsulfonylbenzene
CID 11482789

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]guanidine?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]guanidine (CID 51131551) is 2-[3-(benzenesulfonyl)propyl]guanidine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]guanidine?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]guanidine is NC(N)=NCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]guanidine?
The InChIKey is SFEFIFVDVFDCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c11-10(12)13-7-4-8-16(14,15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,11,12,13).
What are the key properties of 2-[3-(benzenesulfonyl)propyl]guanidine?
2-[3-(benzenesulfonyl)propyl]guanidine has a molecular weight of 241.32 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]guanidine is sourced from PubChem (CID 51131551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).