[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate

C20H22ClN3O5S — CID 5028955

IUPAC[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESCC(OC(=O)c1ccncc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H22ClN3O5S/c1-14(29-20(26)15-7-9-22-10-8-15)19(25)23-18-13-16(5-6-17(18)21)30(27,28)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,25)
InChIKeyOFLNZRXDEZZELU-UHFFFAOYSA-N
MW451.93 g/mol
LogP3.09
Rot. Bonds6

About [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate

[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate (PubChem CID 5028955) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
PubChem CID5028955
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESCC(OC(=O)c1ccncc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H22ClN3O5S/c1-14(29-20(26)15-7-9-22-10-8-15)19(25)23-18-13-16(5-6-17(18)21)30(27,28)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,25)
InChIKeyOFLNZRXDEZZELU-UHFFFAOYSA-N
XLogP3.09
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[5-(Dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3298679
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 5048414
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)pyridine-4-carboxamide
CID 5137553
[1-(3-Chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2998662
1-[(4-Sulfamoylphenyl)carbamoyl]ethyl 2-chloropyridine-3-carboxylate
CID 3254239
{[2-Methyl-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 3561878
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 4223530
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 4600740
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4984225
{[2-Chloro-5-(piperidine-1-sulfonyl)phenyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 5035222
1-{[4-Methyl-3-(morpholine-4-sulfonyl)phenyl]carbamoyl}ethyl 6-chloropyridine-3-carboxylate
CID 24686186
{[3-(Morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 3474922

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The IUPAC name of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate (CID 5028955) is [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate.
What is the SMILES notation for [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The canonical SMILES for [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate is CC(OC(=O)c1ccncc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The InChIKey is OFLNZRXDEZZELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-14(29-20(26)15-7-9-22-10-8-15)19(25)23-18-13-16(5-6-17(18)21)30(27,28)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,25).
What are the key properties of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate has a molecular weight of 451.93 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 5028955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).