N-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide

C15H13BrClN3O2S — CID 71580480

IUPACN-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide
SMILESO=C(CCl)Nc1ccc(SCC(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C15H13BrClN3O2S/c16-10-1-6-13(18-8-10)20-15(22)9-23-12-4-2-11(3-5-12)19-14(21)7-17/h1-6,8H,7,9H2,(H,19,21)(H,18,20,22)
InChIKeyJCVCSATZCPNCNH-UHFFFAOYSA-N
MW414.71 g/mol
LogP3.75
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide

N-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide (PubChem CID 71580480) has the molecular formula C15H13BrClN3O2S and a molecular weight of 414.71 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide
PubChem CID71580480
Molecular FormulaC15H13BrClN3O2S
Molecular Weight414.71 g/mol
Exact Mass412.96
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide
SMILESO=C(CCl)Nc1ccc(SCC(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C15H13BrClN3O2S/c16-10-1-6-13(18-8-10)20-15(22)9-23-12-4-2-11(3-5-12)19-14(21)7-17/h1-6,8H,7,9H2,(H,19,21)(H,18,20,22)
InChIKeyJCVCSATZCPNCNH-UHFFFAOYSA-N
XLogP3.75
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 53.75
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-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide (CID 71580480) is N-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide is O=C(CCl)Nc1ccc(SCC(=O)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide?
The InChIKey is JCVCSATZCPNCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O2S/c16-10-1-6-13(18-8-10)20-15(22)9-23-12-4-2-11(3-5-12)19-14(21)7-17/h1-6,8H,7,9H2,(H,19,21)(H,18,20,22).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide?
N-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide has a molecular weight of 414.71 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[4-[(2-chloroacetyl)amino]phenyl]sulfanylacetamide is sourced from PubChem (CID 71580480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).