[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C18H19ClN4O6S — CID 2426411

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C18H19ClN4O6S/c1-12(24)21-13-5-7-14(8-6-13)30(27,28)23(2)10-17(26)29-11-16(25)22-15-4-3-9-20-18(15)19/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyHAOBTJPMEOEANE-UHFFFAOYSA-N
MW454.89 g/mol
LogP1.50
Rot. Bonds8

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 2426411) has the molecular formula C18H19ClN4O6S and a molecular weight of 454.89 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID2426411
Molecular FormulaC18H19ClN4O6S
Molecular Weight454.89 g/mol
Exact Mass454.07
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C18H19ClN4O6S/c1-12(24)21-13-5-7-14(8-6-13)30(27,28)23(2)10-17(26)29-11-16(25)22-15-4-3-9-20-18(15)19/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyHAOBTJPMEOEANE-UHFFFAOYSA-N
XLogP1.50
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 2426411) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2cccnc2Cl)cc1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is HAOBTJPMEOEANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O6S/c1-12(24)21-13-5-7-14(8-6-13)30(27,28)23(2)10-17(26)29-11-16(25)22-15-4-3-9-20-18(15)19/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 454.89 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2426411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).