N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide

C30H37N5O2S2 — CID 142265958

IUPACN'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide
SMILESCCN(CC)c1ccc(C(=C/S)/N=C/Nc2ccc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)cc1
InChIInChI=1S/C30H37N5O2S2/c1-4-33(5-2)27-12-8-25(9-13-27)30(22-38)32-23-31-26-10-14-28(15-11-26)34-18-20-35(21-19-34)39(36,37)29-16-6-24(3)7-17-29/h6-17,22-23,38H,4-5,18-21H2,1-3H3,(H,31,32)/b30-22-
InChIKeyIDOLGHHFOWLSCX-SWKFRHMKSA-N
MW563.79 g/mol
LogP5.72
Rot. Bonds10

About N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide

N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide (PubChem CID 142265958) has the molecular formula C30H37N5O2S2 and a molecular weight of 563.79 g/mol. Its IUPAC name is N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide.

Molecular Properties

Compound NameN'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide
PubChem CID142265958
Molecular FormulaC30H37N5O2S2
Molecular Weight563.79 g/mol
Exact Mass563.24
IUPAC NameN'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide
SMILESCCN(CC)c1ccc(C(=C/S)/N=C/Nc2ccc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)cc1
InChIInChI=1S/C30H37N5O2S2/c1-4-33(5-2)27-12-8-25(9-13-27)30(22-38)32-23-31-26-10-14-28(15-11-26)34-18-20-35(21-19-34)39(36,37)29-16-6-24(3)7-17-29/h6-17,22-23,38H,4-5,18-21H2,1-3H3,(H,31,32)/b30-22-
InChIKeyIDOLGHHFOWLSCX-SWKFRHMKSA-N
XLogP5.72
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]methanimidamide
CID 142265971
N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine
CID 90767177
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline
CID 113078885
N-(1,3-benzodioxol-5-yl)-N'-[(Z)-1-(4-pyrrolidin-1-ylphenyl)-2-sulfanylethenyl]methanimidamide
CID 142266117
methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078599
1-(4-ethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113075945
4-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 126190223
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
N-[2-[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 6286698
N-(4-acetylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197196

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide?
The IUPAC name of N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide (CID 142265958) is N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide.
What is the SMILES notation for N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide?
The canonical SMILES for N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide is CCN(CC)c1ccc(C(=C/S)/N=C/Nc2ccc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)cc1.
What is the InChIKey of N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide?
The InChIKey is IDOLGHHFOWLSCX-SWKFRHMKSA-N. The full InChI is InChI=1S/C30H37N5O2S2/c1-4-33(5-2)27-12-8-25(9-13-27)30(22-38)32-23-31-26-10-14-28(15-11-26)34-18-20-35(21-19-34)39(36,37)29-16-6-24(3)7-17-29/h6-17,22-23,38H,4-5,18-21H2,1-3H3,(H,31,32)/b30-22-.
What are the key properties of N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide?
N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide has a molecular weight of 563.79 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide is sourced from PubChem (CID 142265958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).