2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone

C29H30ClNO2S — CID 54178690

IUPAC2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone
SMILESO=C(CS(=O)c1ccccc1)c1ccc(NCCCCCCCC#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H30ClNO2S/c30-26-18-14-24(15-19-26)11-7-4-2-1-3-5-10-22-31-27-20-16-25(17-21-27)29(32)23-34(33)28-12-8-6-9-13-28/h6,8-9,12-21,31H,1-5,10,22-23H2
InChIKeyPAGFEZVBGPYBPO-UHFFFAOYSA-N
MW492.08 g/mol
LogP7.13
Rot. Bonds12

About 2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone

2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone (PubChem CID 54178690) has the molecular formula C29H30ClNO2S and a molecular weight of 492.08 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone
PubChem CID54178690
Molecular FormulaC29H30ClNO2S
Molecular Weight492.08 g/mol
Exact Mass491.17
IUPAC Name2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone
SMILESO=C(CS(=O)c1ccccc1)c1ccc(NCCCCCCCC#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H30ClNO2S/c30-26-18-14-24(15-19-26)11-7-4-2-1-3-5-10-22-31-27-20-16-25(17-21-27)29(32)23-34(33)28-12-8-6-9-13-28/h6,8-9,12-21,31H,1-5,10,22-23H2
InChIKeyPAGFEZVBGPYBPO-UHFFFAOYSA-N
XLogP7.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.08
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone
CID 21318851
4-[8-(4-chloroanilino)octylamino]benzoic acid
CID 57083445
1-(4-chlorophenyl)-5-phenylpent-4-yn-1-one
CID 132582626
2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone
CID 154521267
3-[4-(9-aminonon-1-ynyl)anilino]propanamide
CID 156707055
2-(benzenesulfinyl)-1-(3-chlorophenyl)ethanone
CID 64636282
[4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate
CID 56997525
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
N-[2-(4-chloroanilino)ethyl]benzamide
CID 15324175
1-(4-chlorophenyl)-2-(3-methylphenyl)sulfinylethanone
CID 64639568
4-[4-(4-chlorobenzoyl)anilino]butanoic acid
CID 14072049
4-(10-phenyldecylamino)benzoic acid
CID 13079660

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone?
The IUPAC name of 2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone (CID 54178690) is 2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone.
What is the SMILES notation for 2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone?
The canonical SMILES for 2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone is O=C(CS(=O)c1ccccc1)c1ccc(NCCCCCCCC#Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone?
The InChIKey is PAGFEZVBGPYBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO2S/c30-26-18-14-24(15-19-26)11-7-4-2-1-3-5-10-22-31-27-20-16-25(17-21-27)29(32)23-34(33)28-12-8-6-9-13-28/h6,8-9,12-21,31H,1-5,10,22-23H2.
What are the key properties of 2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone?
2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone has a molecular weight of 492.08 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone is sourced from PubChem (CID 54178690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).