ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate

C19H21ClN4O5S — CID 11561528

IUPACethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C19H21ClN4O5S/c1-2-29-18(25)14-12-16(20)17(21-13-14)23-8-10-24(11-9-23)19(26)22-30(27,28)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3,(H,22,26)
InChIKeyPHZXEFQHQGATEP-UHFFFAOYSA-N
MW452.92 g/mol
LogP2.13
Rot. Bonds5

About ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate

ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate (PubChem CID 11561528) has the molecular formula C19H21ClN4O5S and a molecular weight of 452.92 g/mol. Its IUPAC name is ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate
PubChem CID11561528
Molecular FormulaC19H21ClN4O5S
Molecular Weight452.92 g/mol
Exact Mass452.09
IUPAC Nameethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C19H21ClN4O5S/c1-2-29-18(25)14-12-16(20)17(21-13-14)23-8-10-24(11-9-23)19(26)22-30(27,28)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3,(H,22,26)
InChIKeyPHZXEFQHQGATEP-UHFFFAOYSA-N
XLogP2.13
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 6-[4-({[(2-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)nicotinate
CID 11497605
Ethyl 5-chloro-6-[4-({[(4-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11503687
3-Methylbutyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11504760
Ethyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11526078
Ethyl 5-chloro-6-[4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11532836
4-[3-chloro-5-(5-methyl-1,3-oxazol-2-yl)pyridin-2-yl]-N-(phenylsulfonyl)piperazine-1-carboxamide
CID 11547134
Ethyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperidin-1-yl]nicotinate
CID 11620159
Isopropyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11627571
Methyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11641496
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 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
CID 11684912

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate (CID 11561528) is ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The InChIKey is PHZXEFQHQGATEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5S/c1-2-29-18(25)14-12-16(20)17(21-13-14)23-8-10-24(11-9-23)19(26)22-30(27,28)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3,(H,22,26).
What are the key properties of ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate has a molecular weight of 452.92 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate is sourced from PubChem (CID 11561528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).