2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine

C17H28N4O2S — CID 159747718

IUPAC2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine
SMILES[H]/N=C1\N(C(C)C(C)CC)CCN1S(=O)(=O)c1ccc(CCN)cc1
InChIInChI=1S/C17H28N4O2S/c1-4-13(2)14(3)20-11-12-21(17(20)19)24(22,23)16-7-5-15(6-8-16)9-10-18/h5-8,13-14,19H,4,9-12,18H2,1-3H3/b19-17+
InChIKeyOEQVXSHNOPVKMF-HTXNQAPBSA-N
MW352.50 g/mol
LogP1.86
Rot. Bonds7

About 2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine

2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine (PubChem CID 159747718) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine
PubChem CID159747718
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine
SMILES[H]/N=C1\N(C(C)C(C)CC)CCN1S(=O)(=O)c1ccc(CCN)cc1
InChIInChI=1S/C17H28N4O2S/c1-4-13(2)14(3)20-11-12-21(17(20)19)24(22,23)16-7-5-15(6-8-16)9-10-18/h5-8,13-14,19H,4,9-12,18H2,1-3H3/b19-17+
InChIKeyOEQVXSHNOPVKMF-HTXNQAPBSA-N
XLogP1.86
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride
CID 161393861
2-[4-(2-imino-5-methyl-3-propylimidazolidin-1-yl)sulfonylphenyl]ethanamine;dihydrochloride
CID 159216256
N-[2-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 163606352
4-(2-aminoethyl)-N-butan-2-ylbenzenesulfonamide
CID 16643225
N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide
CID 154093984
N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 154085320
2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanamine;hydrochloride
CID 53229799
N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide
CID 154112809
(E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride
CID 20836383
2-[4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanamine
CID 63621930
1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea
CID 13147604
N-[2-[4-(3-cyclopentyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 159621088

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine?
The IUPAC name of 2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine (CID 159747718) is 2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine.
What is the SMILES notation for 2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine?
The canonical SMILES for 2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine is [H]/N=C1\N(C(C)C(C)CC)CCN1S(=O)(=O)c1ccc(CCN)cc1.
What is the InChIKey of 2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine?
The InChIKey is OEQVXSHNOPVKMF-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-4-13(2)14(3)20-11-12-21(17(20)19)24(22,23)16-7-5-15(6-8-16)9-10-18/h5-8,13-14,19H,4,9-12,18H2,1-3H3/b19-17+.
What are the key properties of 2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine?
2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine has a molecular weight of 352.50 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine is sourced from PubChem (CID 159747718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).