3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide

C16H15Cl2N3O2S — CID 71580581

IUPAC3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide
SMILESO=C(CCCl)Nc1ccc(SCC(=O)Nc2cc(Cl)ccn2)cc1
InChIInChI=1S/C16H15Cl2N3O2S/c17-7-5-15(22)20-12-1-3-13(4-2-12)24-10-16(23)21-14-9-11(18)6-8-19-14/h1-4,6,8-9H,5,7,10H2,(H,20,22)(H,19,21,23)
InChIKeyVSSRMATWRWBTEZ-UHFFFAOYSA-N
MW384.29 g/mol
LogP4.03
Rot. Bonds7

About 3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide

3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide (PubChem CID 71580581) has the molecular formula C16H15Cl2N3O2S and a molecular weight of 384.29 g/mol. Its IUPAC name is 3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide
PubChem CID71580581
Molecular FormulaC16H15Cl2N3O2S
Molecular Weight384.29 g/mol
Exact Mass383.03
IUPAC Name3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide
SMILESO=C(CCCl)Nc1ccc(SCC(=O)Nc2cc(Cl)ccn2)cc1
InChIInChI=1S/C16H15Cl2N3O2S/c17-7-5-15(22)20-12-1-3-13(4-2-12)24-10-16(23)21-14-9-11(18)6-8-19-14/h1-4,6,8-9H,5,7,10H2,(H,20,22)(H,19,21,23)
InChIKeyVSSRMATWRWBTEZ-UHFFFAOYSA-N
XLogP4.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide?
The IUPAC name of 3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide (CID 71580581) is 3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide?
The canonical SMILES for 3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide is O=C(CCCl)Nc1ccc(SCC(=O)Nc2cc(Cl)ccn2)cc1.
What is the InChIKey of 3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide?
The InChIKey is VSSRMATWRWBTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O2S/c17-7-5-15(22)20-12-1-3-13(4-2-12)24-10-16(23)21-14-9-11(18)6-8-19-14/h1-4,6,8-9H,5,7,10H2,(H,20,22)(H,19,21,23).
What are the key properties of 3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide?
3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide has a molecular weight of 384.29 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[2-[(4-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]propanamide is sourced from PubChem (CID 71580581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).