methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate

C18H19N3O5S — CID 44783646

IUPACmethyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1cccnc1
InChIInChI=1S/C18H19N3O5S/c1-26-18(23)16-13-20(27(24,25)15-7-3-2-4-8-15)10-11-21(16)17(22)14-6-5-9-19-12-14/h2-9,12,16H,10-11,13H2,1H3
InChIKeyWVWGERGHKLPMCC-UHFFFAOYSA-N
MW389.43 g/mol
LogP0.77
Rot. Bonds4

About methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate

methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate (PubChem CID 44783646) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
PubChem CID44783646
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namemethyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1cccnc1
InChIInChI=1S/C18H19N3O5S/c1-26-18(23)16-13-20(27(24,25)15-7-3-2-4-8-15)10-11-21(16)17(22)14-6-5-9-19-12-14/h2-9,12,16H,10-11,13H2,1H3
InChIKeyWVWGERGHKLPMCC-UHFFFAOYSA-N
XLogP0.77
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid
CID 44783605
methyl (2S,4R)-4-hydroxy-1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 133137955
methyl 4-(4-fluorobenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783641
methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 78454993
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161589
methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 174340416
methyl 1-(cyclopentanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783659
methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 44717027
1,4-bis(benzenesulfonyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 2864325
methyl (2S)-1-(piperidine-4-carbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 163173658
4-(benzenesulfonyl)-1-(3,4-dichlorobenzoyl)piperazine-2-carboxamide
CID 69362944

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate?
The IUPAC name of methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate (CID 44783646) is methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate?
The canonical SMILES for methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate is COC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1cccnc1.
What is the InChIKey of methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate?
The InChIKey is WVWGERGHKLPMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-26-18(23)16-13-20(27(24,25)15-7-3-2-4-8-15)10-11-21(16)17(22)14-6-5-9-19-12-14/h2-9,12,16H,10-11,13H2,1H3.
What are the key properties of methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate?
methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate is sourced from PubChem (CID 44783646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).