[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate

C17H16Cl2N2O5S — CID 2472510

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c1Cl
InChIInChI=1S/C17H16Cl2N2O5S/c1-11-13(18)9-20-17(16(11)19)21-14(22)10-26-15(23)7-8-27(24,25)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,20,21,22)
InChIKeyKLKYRRPAKBREKC-UHFFFAOYSA-N
MW431.30 g/mol
LogP3.04
Rot. Bonds7

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate (PubChem CID 2472510) has the molecular formula C17H16Cl2N2O5S and a molecular weight of 431.30 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
PubChem CID2472510
Molecular FormulaC17H16Cl2N2O5S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c1Cl
InChIInChI=1S/C17H16Cl2N2O5S/c1-11-13(18)9-20-17(16(11)19)21-14(22)10-26-15(23)7-8-27(24,25)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,20,21,22)
InChIKeyKLKYRRPAKBREKC-UHFFFAOYSA-N
XLogP3.04
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate (CID 2472510) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate is Cc1c(Cl)cnc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c1Cl.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The InChIKey is KLKYRRPAKBREKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5S/c1-11-13(18)9-20-17(16(11)19)21-14(22)10-26-15(23)7-8-27(24,25)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,20,21,22).
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate has a molecular weight of 431.30 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 2472510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).