2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

C15H22IN3O2S — CID 136921756

IUPAC2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCCS(=O)(=O)c1ccccc1)NCC.I
InChIInChI=1S/C15H21N3O2S.HI/c1-3-11-17-15(16-4-2)18-12-8-13-21(19,20)14-9-6-5-7-10-14;/h1,5-7,9-10H,4,8,11-13H2,2H3,(H2,16,17,18);1H
InChIKeyRSEITWBSZCQSCL-UHFFFAOYSA-N
MW435.33 g/mol
LogP1.66
Rot. Bonds7

About 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 136921756) has the molecular formula C15H22IN3O2S and a molecular weight of 435.33 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID136921756
Molecular FormulaC15H22IN3O2S
Molecular Weight435.33 g/mol
Exact Mass435.05
IUPAC Name2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCCS(=O)(=O)c1ccccc1)NCC.I
InChIInChI=1S/C15H21N3O2S.HI/c1-3-11-17-15(16-4-2)18-12-8-13-21(19,20)14-9-6-5-7-10-14;/h1,5-7,9-10H,4,8,11-13H2,2H3,(H2,16,17,18);1H
InChIKeyRSEITWBSZCQSCL-UHFFFAOYSA-N
XLogP1.66
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 51.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921983
2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111882450
N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400905
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349410
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187414
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide
CID 111397160
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110950747
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136920422

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (CID 136921756) is 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CCCS(=O)(=O)c1ccccc1)NCC.I.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is RSEITWBSZCQSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.HI/c1-3-11-17-15(16-4-2)18-12-8-13-21(19,20)14-9-6-5-7-10-14;/h1,5-7,9-10H,4,8,11-13H2,2H3,(H2,16,17,18);1H.
What are the key properties of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 435.33 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 136921756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).