1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium

C20H16ClN2O2S+ — CID 174102017

IUPAC1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium
SMILESCC([S+]=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
InChIInChI=1S/C20H15ClN2O2S/c1-13(26-25)14-5-7-15(8-6-14)20(24)23-16-9-10-18(21)17(12-16)19-4-2-3-11-22-19/h2-13H,1H3/p+1
InChIKeyDUCFFMJXHSFNIZ-UHFFFAOYSA-O
MW383.88 g/mol
LogP5.14
Rot. Bonds5

About 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium

1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium (PubChem CID 174102017) has the molecular formula C20H16ClN2O2S+ and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium.

Molecular Properties

Compound Name1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium
PubChem CID174102017
Molecular FormulaC20H16ClN2O2S+
Molecular Weight383.88 g/mol
Exact Mass383.06
IUPAC Name1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium
SMILESCC([S+]=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
InChIInChI=1S/C20H15ClN2O2S/c1-13(26-25)14-5-7-15(8-6-14)20(24)23-16-9-10-18(21)17(12-16)19-4-2-3-11-22-19/h2-13H,1H3/p+1
InChIKeyDUCFFMJXHSFNIZ-UHFFFAOYSA-O
XLogP5.14
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]benzoic acid
CID 66877887
4-(aminomethyl)-N-(4-chloro-3-pyridin-2-ylphenyl)benzamide
CID 66877992
[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methylcarbamic acid
CID 141316203
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methylsulfonylethyl)benzamide
CID 66878311
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methoxyethylsulfonyl)benzamide
CID 58614690
N-(4-chloro-3-pyridin-2-ylphenyl)-4-[4-(dimethylamino)butyl]benzamide
CID 58227039
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(4-methylpiperazine-1-carboximidoyl)benzamide
CID 58614840
6-(bromomethyl)-N-(4-chloro-3-pyridin-2-ylphenyl)pyridine-3-carboxamide
CID 66877640
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide
CID 58614731
N-(4-chloro-3-pyridin-2-ylphenyl)-6-(propylamino)pyridine-3-carboxamide
CID 170126154
4-N-(6-amino-3-pyridinyl)-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 70325323
N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[[(1Z,3E)-penta-1,3-dienyl]amino]methyl]benzamide
CID 143198916

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium?
The IUPAC name of 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium (CID 174102017) is 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium.
What is the SMILES notation for 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium?
The canonical SMILES for 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium is CC([S+]=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.
What is the InChIKey of 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium?
The InChIKey is DUCFFMJXHSFNIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15ClN2O2S/c1-13(26-25)14-5-7-15(8-6-14)20(24)23-16-9-10-18(21)17(12-16)19-4-2-3-11-22-19/h2-13H,1H3/p+1.
What are the key properties of 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium?
1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium has a molecular weight of 383.88 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium is sourced from PubChem (CID 174102017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).