4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid

C20H21IN2O3S — CID 166886869

IUPAC4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(C(=O)N3CCCCC3)cc2SCI)cc1
InChIInChI=1S/C20H21IN2O3S/c21-13-27-18-12-15(19(24)23-10-2-1-3-11-23)6-9-17(18)22-16-7-4-14(5-8-16)20(25)26/h4-9,12,22H,1-3,10-11,13H2,(H,25,26)
InChIKeyMSEJQEMHVNBEOT-UHFFFAOYSA-N
MW496.37 g/mol
LogP5.24
Rot. Bonds6

About 4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid

4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid (PubChem CID 166886869) has the molecular formula C20H21IN2O3S and a molecular weight of 496.37 g/mol. Its IUPAC name is 4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid.

Molecular Properties

Compound Name4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid
PubChem CID166886869
Molecular FormulaC20H21IN2O3S
Molecular Weight496.37 g/mol
Exact Mass496.03
IUPAC Name4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(C(=O)N3CCCCC3)cc2SCI)cc1
InChIInChI=1S/C20H21IN2O3S/c21-13-27-18-12-15(19(24)23-10-2-1-3-11-23)6-9-17(18)22-16-7-4-14(5-8-16)20(25)26/h4-9,12,22H,1-3,10-11,13H2,(H,25,26)
InChIKeyMSEJQEMHVNBEOT-UHFFFAOYSA-N
XLogP5.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.37
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100626134
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
[3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100635993
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
1-(azepan-1-yl)-2-[4-(piperidine-1-carbonyl)anilino]ethanone
CID 54841440
[4-(hydroxyamino)phenyl]-piperidin-1-ylmethanone
CID 155525147
1-(azocan-1-yl)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 71934936
azocan-1-yl-[4-(ethylamino)-3-methylphenyl]methanone
CID 63209492
azocan-1-yl-[4-(methylamino)phenyl]methanone
CID 62172991
azepan-1-yl-(4-hydrazinylphenyl)methanone
CID 62249723
[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
CID 154253813
N-[4-(piperidine-1-carbonyl)phenyl]ethanesulfonamide
CID 2995976

Frequently Asked Questions

What is the IUPAC name of 4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid?
The IUPAC name of 4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid (CID 166886869) is 4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid.
What is the SMILES notation for 4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid?
The canonical SMILES for 4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid is O=C(O)c1ccc(Nc2ccc(C(=O)N3CCCCC3)cc2SCI)cc1.
What is the InChIKey of 4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid?
The InChIKey is MSEJQEMHVNBEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN2O3S/c21-13-27-18-12-15(19(24)23-10-2-1-3-11-23)6-9-17(18)22-16-7-4-14(5-8-16)20(25)26/h4-9,12,22H,1-3,10-11,13H2,(H,25,26).
What are the key properties of 4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid?
4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid has a molecular weight of 496.37 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(iodomethylsulfanyl)-4-(piperidine-1-carbonyl)anilino]benzoic acid is sourced from PubChem (CID 166886869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).