(E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride

C21H33ClN4O2S — CID 20836383

IUPAC(E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride
SMILESCl.[H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC/C=C/C)cc1
InChIInChI=1S/C21H32N4O2S.ClH/c1-2-3-14-23-15-13-18-9-11-20(12-10-18)28(26,27)25-17-16-24(21(25)22)19-7-5-4-6-8-19;/h2-3,9-12,19,22-23H,4-8,13-17H2,1H3;1H/b3-2+,22-21+;
InChIKeyUSKFCRBEGNBGAA-AYIKFJLPSA-N
MW441.04 g/mol
LogP3.39
Rot. Bonds8

About (E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride

(E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride (PubChem CID 20836383) has the molecular formula C21H33ClN4O2S and a molecular weight of 441.04 g/mol. Its IUPAC name is (E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride
PubChem CID20836383
Molecular FormulaC21H33ClN4O2S
Molecular Weight441.04 g/mol
Exact Mass440.20
IUPAC Name(E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride
SMILESCl.[H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC/C=C/C)cc1
InChIInChI=1S/C21H32N4O2S.ClH/c1-2-3-14-23-15-13-18-9-11-20(12-10-18)28(26,27)25-17-16-24(21(25)22)19-7-5-4-6-8-19;/h2-3,9-12,19,22-23H,4-8,13-17H2,1H3;1H/b3-2+,22-21+;
InChIKeyUSKFCRBEGNBGAA-AYIKFJLPSA-N
XLogP3.39
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.04
LogP ≤ 53.39
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3-cyclopentyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 159621088
1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea
CID 13147604
N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide
CID 13155035
N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-4-methoxybenzamide
CID 13155039
N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiophene-2-carboxamide
CID 13155046
N-[2-[4-[2-imino-3-(2-methylcyclohexyl)imidazolidin-1-yl]sulfonylphenyl]ethyl]-3,4-dimethoxybenzamide
CID 163919906
N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide
CID 154093984
3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride
CID 161393861
N-[2-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 163606352
2-[4-[2-imino-3-(3-methylpentan-2-yl)imidazolidin-1-yl]sulfonylphenyl]ethanamine
CID 159747718
N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 154085320
N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide
CID 154112809

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride (CID 20836383) is (E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride is Cl.[H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC/C=C/C)cc1.
What is the InChIKey of (E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride?
The InChIKey is USKFCRBEGNBGAA-AYIKFJLPSA-N. The full InChI is InChI=1S/C21H32N4O2S.ClH/c1-2-3-14-23-15-13-18-9-11-20(12-10-18)28(26,27)25-17-16-24(21(25)22)19-7-5-4-6-8-19;/h2-3,9-12,19,22-23H,4-8,13-17H2,1H3;1H/b3-2+,22-21+;.
What are the key properties of (E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride?
(E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride has a molecular weight of 441.04 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]but-2-en-1-amine;hydrochloride is sourced from PubChem (CID 20836383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).