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

C19H20ClN3O5S — CID 2510932

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1Cl
InChIInChI=1S/C19H20ClN3O5S/c20-18-16(8-5-9-21-18)22-17(24)13-28-19(25)14-6-4-7-15(12-14)29(26,27)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2,(H,22,24)
InChIKeyUVLIKGNPYRJMNB-UHFFFAOYSA-N
MW437.91 g/mol
LogP2.71
Rot. Bonds6

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

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2510932) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2510932
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1Cl
InChIInChI=1S/C19H20ClN3O5S/c20-18-16(8-5-9-21-18)22-17(24)13-28-19(25)14-6-4-7-15(12-14)29(26,27)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2,(H,22,24)
InChIKeyUVLIKGNPYRJMNB-UHFFFAOYSA-N
XLogP2.71
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 52.71
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] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513656
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18279258
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802697
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 2510932) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is UVLIKGNPYRJMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c20-18-16(8-5-9-21-18)22-17(24)13-28-19(25)14-6-4-7-15(12-14)29(26,27)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2,(H,22,24).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 437.91 g/mol, XLogP of 2.71, 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] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2510932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).