(2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C14H12BrClN2O4S — CID 60581225

IUPAC(2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)Oc1cccnc1Br)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12BrClN2O4S/c1-18(23(20,21)11-6-4-10(16)5-7-11)9-13(19)22-12-3-2-8-17-14(12)15/h2-8H,9H2,1H3
InChIKeyBMUIITCOWIFZKQ-UHFFFAOYSA-N
MW419.68 g/mol
LogP2.72
Rot. Bonds5

About (2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

(2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 60581225) has the molecular formula C14H12BrClN2O4S and a molecular weight of 419.68 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID60581225
Molecular FormulaC14H12BrClN2O4S
Molecular Weight419.68 g/mol
Exact Mass417.94
IUPAC Name(2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)Oc1cccnc1Br)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12BrClN2O4S/c1-18(23(20,21)11-6-4-10(16)5-7-11)9-13(19)22-12-3-2-8-17-14(12)15/h2-8H,9H2,1H3
InChIKeyBMUIITCOWIFZKQ-UHFFFAOYSA-N
XLogP2.72
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.68
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-2-pyridinyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 75454717
(2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
CID 24663805
(2,3-difluorophenyl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 27028903
phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
CID 38886752
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]acetamide
CID 100667509
4-chloro-N-methyl-N-phenacylbenzenesulfonamide
CID 58597544
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26618752
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 40778693
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-pyridin-3-ylacetamide
CID 17380536
4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide
CID 171725644
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 7370786
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 1073007

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 60581225) is (2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)Oc1cccnc1Br)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is BMUIITCOWIFZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O4S/c1-18(23(20,21)11-6-4-10(16)5-7-11)9-13(19)22-12-3-2-8-17-14(12)15/h2-8H,9H2,1H3.
What are the key properties of (2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
(2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 419.68 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 60581225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).