but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine

C23H27ClN2O4S — CID 57352299

IUPACbut-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCc2ccccc2Sc2ccc(Cl)cc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H23ClN2S.C4H4O4/c1-21-12-14-22(15-13-21)11-10-16-4-2-3-5-19(16)23-18-8-6-17(20)7-9-18;5-3(6)1-2-4(7)8/h2-9H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyPTPVNJNUDALFSF-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.99
Rot. Bonds7

About but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine

but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine (PubChem CID 57352299) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine
PubChem CID57352299
Molecular FormulaC23H27ClN2O4S
Molecular Weight463.00 g/mol
Exact Mass462.14
IUPAC Namebut-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCc2ccccc2Sc2ccc(Cl)cc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H23ClN2S.C4H4O4/c1-21-12-14-22(15-13-21)11-10-16-4-2-3-5-19(16)23-18-8-6-17(20)7-9-18;5-3(6)1-2-4(7)8/h2-9H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyPTPVNJNUDALFSF-UHFFFAOYSA-N
XLogP3.99
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid
CID 170863220
2-(4-methylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)ethanone
CID 51057854
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
4-[2-(aminomethyl)phenyl]sulfanylphenol;(Z)-but-2-enedioic acid
CID 127021148
1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
CID 6436573
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 29132971
(Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine
CID 72715713
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid
CID 2923533
1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine
CID 2299558
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 99952119

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine?
The IUPAC name of but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine (CID 57352299) is but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine.
What is the SMILES notation for but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine?
The canonical SMILES for but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine is CN1CCN(CCc2ccccc2Sc2ccc(Cl)cc2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine?
The InChIKey is PTPVNJNUDALFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2S.C4H4O4/c1-21-12-14-22(15-13-21)11-10-16-4-2-3-5-19(16)23-18-8-6-17(20)7-9-18;5-3(6)1-2-4(7)8/h2-9H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine?
but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine has a molecular weight of 463.00 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine is sourced from PubChem (CID 57352299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).