2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine

C12H19ClN4O2S — CID 111043974

IUPAC2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H19ClN4O2S/c1-9(2)17-12(14)15-6-7-16-20(18,19)11-5-3-4-10(13)8-11/h3-5,8-9,16H,6-7H2,1-2H3,(H3,14,15,17)
InChIKeyHPSKXUMUUAPYBM-UHFFFAOYSA-N
MW318.83 g/mol
LogP0.93
Rot. Bonds6

About 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine

2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine (PubChem CID 111043974) has the molecular formula C12H19ClN4O2S and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine
PubChem CID111043974
Molecular FormulaC12H19ClN4O2S
Molecular Weight318.83 g/mol
Exact Mass318.09
IUPAC Name2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H19ClN4O2S/c1-9(2)17-12(14)15-6-7-16-20(18,19)11-5-3-4-10(13)8-11/h3-5,8-9,16H,6-7H2,1-2H3,(H3,14,15,17)
InChIKeyHPSKXUMUUAPYBM-UHFFFAOYSA-N
XLogP0.93
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 50.93
H-Bond Donors ≤ 53
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

1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine
CID 111043966
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 110917106
3-[(3-chlorophenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 27648389
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-phenylguanidine;hydroiodide
CID 110917114
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-hexylguanidine
CID 111043972
N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111043993
(2S)-2-amino-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]propanamide
CID 119279126
1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111085241
3-[(3-chlorophenyl)sulfonylamino]-N-heptan-2-ylpropanamide
CID 46515955
methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate
CID 103493655
3-chloro-N-(5-hydroxypentyl)benzenesulfonamide
CID 69467627
N-(2-bromopropyl)-3-chlorobenzenesulfonamide
CID 114295767

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine (CID 111043974) is 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CCNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine?
The InChIKey is HPSKXUMUUAPYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O2S/c1-9(2)17-12(14)15-6-7-16-20(18,19)11-5-3-4-10(13)8-11/h3-5,8-9,16H,6-7H2,1-2H3,(H3,14,15,17).
What are the key properties of 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine?
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine has a molecular weight of 318.83 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111043974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).