4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one

C26H26ClN3O3S2 — CID 91383956

IUPAC4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(=O)N1CCCCC1
InChIInChI=1S/C26H26ClN3O3S2/c1-35(32,33)19-9-7-8-18(16-19)24-12-13-25(34-24)23(29-22-11-4-3-10-20(22)27)17-21(28)26(31)30-14-5-2-6-15-30/h3-4,7-13,16,28H,2,5-6,14-15,17H2,1H3/b28-21-,29-23+
InChIKeyHTOCUZCZBOZVLM-ZIGJVRFVSA-N
MW528.10 g/mol
LogP6.02
Rot. Bonds7

About 4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one

4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one (PubChem CID 91383956) has the molecular formula C26H26ClN3O3S2 and a molecular weight of 528.10 g/mol. Its IUPAC name is 4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one
PubChem CID91383956
Molecular FormulaC26H26ClN3O3S2
Molecular Weight528.10 g/mol
Exact Mass527.11
IUPAC Name4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(=O)N1CCCCC1
InChIInChI=1S/C26H26ClN3O3S2/c1-35(32,33)19-9-7-8-18(16-19)24-12-13-25(34-24)23(29-22-11-4-3-10-20(22)27)17-21(28)26(31)30-14-5-2-6-15-30/h3-4,7-13,16,28H,2,5-6,14-15,17H2,1H3/b28-21-,29-23+
InChIKeyHTOCUZCZBOZVLM-ZIGJVRFVSA-N
XLogP6.02
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.10
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine
CID 90922193
4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 91103782
1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine
CID 90859879
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
CID 53486055
3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide
CID 91579895
N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine
CID 91423576
4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine
CID 173499482
1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol
CID 91593185
methyl (2S)-1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylate
CID 59633433
tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 91411372
4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid
CID 91512469
3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 90952968

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one (CID 91383956) is 4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(=O)N1CCCCC1.
What is the InChIKey of 4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one?
The InChIKey is HTOCUZCZBOZVLM-ZIGJVRFVSA-N. The full InChI is InChI=1S/C26H26ClN3O3S2/c1-35(32,33)19-9-7-8-18(16-19)24-12-13-25(34-24)23(29-22-11-4-3-10-20(22)27)17-21(28)26(31)30-14-5-2-6-15-30/h3-4,7-13,16,28H,2,5-6,14-15,17H2,1H3/b28-21-,29-23+.
What are the key properties of 4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one?
4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one has a molecular weight of 528.10 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 91383956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).