[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate

C18H19ClN4O5S — CID 4849353

IUPAC[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate
SMILESNc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19ClN4O5S/c19-13-3-5-14(6-4-13)29(26,27)23-10-8-22(9-11-23)16(24)12-28-18(25)15-2-1-7-21-17(15)20/h1-7H,8-12H2,(H2,20,21)
InChIKeyLXJZOYYDUUUZLT-UHFFFAOYSA-N
MW438.89 g/mol
LogP1.01
Rot. Bonds5

About [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate (PubChem CID 4849353) has the molecular formula C18H19ClN4O5S and a molecular weight of 438.89 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate
PubChem CID4849353
Molecular FormulaC18H19ClN4O5S
Molecular Weight438.89 g/mol
Exact Mass438.08
IUPAC Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate
SMILESNc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19ClN4O5S/c19-13-3-5-14(6-4-13)29(26,27)23-10-8-22(9-11-23)16(24)12-28-18(25)15-2-1-7-21-17(15)20/h1-7H,8-12H2,(H2,20,21)
InChIKeyLXJZOYYDUUUZLT-UHFFFAOYSA-N
XLogP1.01
TPSA122.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 5048414
Ethyl 5-chloro-6-[4-({[(4-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11503687
Ethyl 5-chloro-6-[4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11532836
Ethyl 5-chloro-6-(4-{[(phenylsulfonyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 11561528
Ethyl 5-chloro-6-[4-({[(4-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11656053
Ethyl 5-chloro-6-[4-({[(2-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11684524
Ethyl 5-chloro-6-[4-({[(4-fluorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11691323
Ethyl 5-chloro-6-[3-({[(phenylsulfonyl)amino]carbonyl}amino)azetidin-1-yl]nicotinate
CID 68914580
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 4853275
{[2-Chloro-5-(piperidine-1-sulfonyl)phenyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 5035222
{[3-(Morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 3474922
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 3914739

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate?
The IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate (CID 4849353) is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate?
The canonical SMILES for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate is Nc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate?
The InChIKey is LXJZOYYDUUUZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O5S/c19-13-3-5-14(6-4-13)29(26,27)23-10-8-22(9-11-23)16(24)12-28-18(25)15-2-1-7-21-17(15)20/h1-7H,8-12H2,(H2,20,21).
What are the key properties of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate?
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate has a molecular weight of 438.89 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-aminopyridine-3-carboxylate is sourced from PubChem (CID 4849353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).