[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C18H17Cl2N3O5S — CID 2513656

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1cccnc1Cl
InChIInChI=1S/C18H17Cl2N3O5S/c19-13-6-5-12(10-15(13)29(26,27)23-8-1-2-9-23)18(25)28-11-16(24)22-14-4-3-7-21-17(14)20/h3-7,10H,1-2,8-9,11H2,(H,22,24)
InChIKeyBIZFVMVHKPVDRP-UHFFFAOYSA-N
MW458.32 g/mol
LogP2.97
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2513656) has the molecular formula C18H17Cl2N3O5S and a molecular weight of 458.32 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2513656
Molecular FormulaC18H17Cl2N3O5S
Molecular Weight458.32 g/mol
Exact Mass457.03
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1cccnc1Cl
InChIInChI=1S/C18H17Cl2N3O5S/c19-13-6-5-12(10-15(13)29(26,27)23-8-1-2-9-23)18(25)28-11-16(24)22-14-4-3-7-21-17(14)20/h3-7,10H,1-2,8-9,11H2,(H,22,24)
InChIKeyBIZFVMVHKPVDRP-UHFFFAOYSA-N
XLogP2.97
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510932
[2-(2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522165
[2-(2-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550543
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522179
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18279258
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513870
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513890
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42969806
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4681833
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596385

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2513656) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is BIZFVMVHKPVDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5S/c19-13-6-5-12(10-15(13)29(26,27)23-8-1-2-9-23)18(25)28-11-16(24)22-14-4-3-7-21-17(14)20/h3-7,10H,1-2,8-9,11H2,(H,22,24).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 458.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2513656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).