1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine

C13H21ClN4O2S — CID 111043966

IUPAC1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H21ClN4O2S/c1-13(2,3)18-12(15)16-7-8-17-21(19,20)11-6-4-5-10(14)9-11/h4-6,9,17H,7-8H2,1-3H3,(H3,15,16,18)
InChIKeyNPSSPYBSEHXONF-UHFFFAOYSA-N
MW332.86 g/mol
LogP1.32
Rot. Bonds5

About 1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine

1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111043966) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine
PubChem CID111043966
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC Name1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H21ClN4O2S/c1-13(2,3)18-12(15)16-7-8-17-21(19,20)11-6-4-5-10(14)9-11/h4-6,9,17H,7-8H2,1-3H3,(H3,15,16,18)
InChIKeyNPSSPYBSEHXONF-UHFFFAOYSA-N
XLogP1.32
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 51.32
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

2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-propan-2-ylguanidine
CID 111043974
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-phenylguanidine;hydroiodide
CID 110917114
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 110917106
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-hexylguanidine
CID 111043972
tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883640
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111043993
3-chloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605915
3-chloro-N-(5-hydroxypentyl)benzenesulfonamide
CID 69467627
N-(3-aminopropyl)-3-chlorobenzenesulfonamide;hydrochloride
CID 119962046
(2S)-2-amino-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]propanamide
CID 119279126
2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009533

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine (CID 111043966) is 1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine is CC(C)(C)N/C(N)=N/CCNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine?
The InChIKey is NPSSPYBSEHXONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c1-13(2,3)18-12(15)16-7-8-17-21(19,20)11-6-4-5-10(14)9-11/h4-6,9,17H,7-8H2,1-3H3,(H3,15,16,18).
What are the key properties of 1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine?
1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 332.86 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111043966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).