1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C18H30N4O3S2 — CID 109437723

IUPAC1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCNS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H30N4O3S2/c1-3-26(23)16-9-7-8-15(14-16)22-18(19-2)20-12-13-21-27(24,25)17-10-5-4-6-11-17/h4-6,10-11,15-16,21H,3,7-9,12-14H2,1-2H3,(H2,19,20,22)
InChIKeyULTWHLOVYSPTEY-UHFFFAOYSA-N
MW414.60 g/mol
LogP1.21
Rot. Bonds8

About 1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109437723) has the molecular formula C18H30N4O3S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109437723
Molecular FormulaC18H30N4O3S2
Molecular Weight414.60 g/mol
Exact Mass414.18
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCNS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H30N4O3S2/c1-3-26(23)16-9-7-8-15(14-16)22-18(19-2)20-12-13-21-27(24,25)17-10-5-4-6-11-17/h4-6,10-11,15-16,21H,3,7-9,12-14H2,1-2H3,(H2,19,20,22)
InChIKeyULTWHLOVYSPTEY-UHFFFAOYSA-N
XLogP1.21
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109438257
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436953
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109437595
1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440539
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 109437774

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109437723) is 1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCNS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is ULTWHLOVYSPTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S2/c1-3-26(23)16-9-7-8-15(14-16)22-18(19-2)20-12-13-21-27(24,25)17-10-5-4-6-11-17/h4-6,10-11,15-16,21H,3,7-9,12-14H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 414.60 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109437723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).