1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine

C14H28N4O3S — CID 98791772

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\CCNS(C)(=O)=O)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H28N4O3S/c1-21-8-7-16-14(15-5-6-17-22(2,19)20)18-13-10-11-3-4-12(13)9-11/h11-13,17H,3-10H2,1-2H3,(H2,15,16,18)/t11-,12-,13+/m0/s1
InChIKeyUWZQQHJYYVNWFC-RWMBFGLXSA-N
MW332.47 g/mol
LogP-0.09
Rot. Bonds8

About 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine (PubChem CID 98791772) has the molecular formula C14H28N4O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine
PubChem CID98791772
Molecular FormulaC14H28N4O3S
Molecular Weight332.47 g/mol
Exact Mass332.19
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\CCNS(C)(=O)=O)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H28N4O3S/c1-21-8-7-16-14(15-5-6-17-22(2,19)20)18-13-10-11-3-4-12(13)9-11/h11-13,17H,3-10H2,1-2H3,(H2,15,16,18)/t11-,12-,13+/m0/s1
InChIKeyUWZQQHJYYVNWFC-RWMBFGLXSA-N
XLogP-0.09
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 5-0.09
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

2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111494418
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea
CID 98785800
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035029
(1R,2S,4S)-N-(3-methoxypropyl)bicyclo[2.2.1]heptan-2-amine
CID 6594927
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methoxyacetamide
CID 96569471
1-ethyl-3-(2-methoxyethyl)-2-(3-methylsulfonylpropyl)guanidine
CID 110941656
3-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N-(2-methoxyethyl)propanamide
CID 75532770
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974594
1-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842356
1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060353
1-(2-cyclohexylcyclopropyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111770529
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111390577

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine (CID 98791772) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine is COCCN/C(=N\CCNS(C)(=O)=O)N[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine?
The InChIKey is UWZQQHJYYVNWFC-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H28N4O3S/c1-21-8-7-16-14(15-5-6-17-22(2,19)20)18-13-10-11-3-4-12(13)9-11/h11-13,17H,3-10H2,1-2H3,(H2,15,16,18)/t11-,12-,13+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine has a molecular weight of 332.47 g/mol, XLogP of -0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine is sourced from PubChem (CID 98791772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).