(E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide

C25H28ClN3OS — CID 145479845

IUPAC(E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide
SMILES[H]/N=C1\C(=C\c2ccc(Cl)cc2)\CCCC\C1=C(N)\C=C\S(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H28ClN3OS/c1-18(20-7-3-2-4-8-20)29-31(30)16-15-24(27)23-10-6-5-9-21(25(23)28)17-19-11-13-22(26)14-12-19/h2-4,7-8,11-18,28-29H,5-6,9-10,27H2,1H3/b16-15+,21-17+,24-23-,28-25+/t18-,31?/m0/s1
InChIKeyFXZPLLSHPWITEF-WPGITASZSA-N
MW454.04 g/mol
LogP6.06
Rot. Bonds6

About (E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide

(E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide (PubChem CID 145479845) has the molecular formula C25H28ClN3OS and a molecular weight of 454.04 g/mol. Its IUPAC name is (E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide.

Molecular Properties

Compound Name(E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide
PubChem CID145479845
Molecular FormulaC25H28ClN3OS
Molecular Weight454.04 g/mol
Exact Mass453.16
IUPAC Name(E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide
SMILES[H]/N=C1\C(=C\c2ccc(Cl)cc2)\CCCC\C1=C(N)\C=C\S(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H28ClN3OS/c1-18(20-7-3-2-4-8-20)29-31(30)16-15-24(27)23-10-6-5-9-21(25(23)28)17-19-11-13-22(26)14-12-19/h2-4,7-8,11-18,28-29H,5-6,9-10,27H2,1H3/b16-15+,21-17+,24-23-,28-25+/t18-,31?/m0/s1
InChIKeyFXZPLLSHPWITEF-WPGITASZSA-N
XLogP6.06
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide with MolForge

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Related Compounds

(2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one
CID 134814010
(2Z)-2-[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 6450877
(2Z)-2-amino-2-[(3E)-2-(2-chloro-4-methylphenyl)imino-3-[(4-methoxyphenyl)methylidene]cycloheptylidene]-N-[(1R)-1-phenylethyl]acetamide
CID 145479755
(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 58882473
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2348191
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 5148320
(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
CID 12682640
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
CID 59836455
methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate
CID 101066852
(2S)-2-[4-[(2-oxocyclohexylidene)methyl]phenyl]propanoic acid
CID 142707630
(2R)-2-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945468
2-[1-(4-chlorophenyl)ethylamino]-2-phenylacetamide
CID 51074999

Frequently Asked Questions

What is the IUPAC name of (E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide?
The IUPAC name of (E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide (CID 145479845) is (E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide.
What is the SMILES notation for (E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide?
The canonical SMILES for (E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide is [H]/N=C1\C(=C\c2ccc(Cl)cc2)\CCCC\C1=C(N)\C=C\S(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide?
The InChIKey is FXZPLLSHPWITEF-WPGITASZSA-N. The full InChI is InChI=1S/C25H28ClN3OS/c1-18(20-7-3-2-4-8-20)29-31(30)16-15-24(27)23-10-6-5-9-21(25(23)28)17-19-11-13-22(26)14-12-19/h2-4,7-8,11-18,28-29H,5-6,9-10,27H2,1H3/b16-15+,21-17+,24-23-,28-25+/t18-,31?/m0/s1.
What are the key properties of (E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide?
(E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide has a molecular weight of 454.04 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-3-amino-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-iminocycloheptylidene]-N-[(1S)-1-phenylethyl]prop-1-ene-1-sulfinamide is sourced from PubChem (CID 145479845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).