N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide

C16H15BrClN3O2S — CID 71580582

IUPACN-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1ccc(SCC(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C16H15BrClN3O2S/c17-11-1-6-14(19-9-11)21-16(23)10-24-13-4-2-12(3-5-13)20-15(22)7-8-18/h1-6,9H,7-8,10H2,(H,20,22)(H,19,21,23)
InChIKeyMOSMRRPHXDXCHG-UHFFFAOYSA-N
MW428.74 g/mol
LogP4.14
Rot. Bonds7

About N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide

N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide (PubChem CID 71580582) has the molecular formula C16H15BrClN3O2S and a molecular weight of 428.74 g/mol. Its IUPAC name is N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide
PubChem CID71580582
Molecular FormulaC16H15BrClN3O2S
Molecular Weight428.74 g/mol
Exact Mass426.98
IUPAC NameN-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1ccc(SCC(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C16H15BrClN3O2S/c17-11-1-6-14(19-9-11)21-16(23)10-24-13-4-2-12(3-5-13)20-15(22)7-8-18/h1-6,9H,7-8,10H2,(H,20,22)(H,19,21,23)
InChIKeyMOSMRRPHXDXCHG-UHFFFAOYSA-N
XLogP4.14
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.74
LogP ≤ 54.14
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 N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide?
The IUPAC name of N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide (CID 71580582) is N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide.
What is the SMILES notation for N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide?
The canonical SMILES for N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide is O=C(CCCl)Nc1ccc(SCC(=O)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide?
The InChIKey is MOSMRRPHXDXCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN3O2S/c17-11-1-6-14(19-9-11)21-16(23)10-24-13-4-2-12(3-5-13)20-15(22)7-8-18/h1-6,9H,7-8,10H2,(H,20,22)(H,19,21,23).
What are the key properties of N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide?
N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide has a molecular weight of 428.74 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-chloropropanamide is sourced from PubChem (CID 71580582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).