ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate

C20H22N6O4S — CID 26451946

IUPACethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1
InChIInChI=1S/C20H22N6O4S/c1-2-30-19(27)16-8-10-18(11-9-16)31(28,29)25-14-12-24(13-15-25)20-21-22-23-26(20)17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3
InChIKeySAKFWHBEISFNLE-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.35
Rot. Bonds6

About ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 26451946) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate
PubChem CID26451946
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Nameethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1
InChIInChI=1S/C20H22N6O4S/c1-2-30-19(27)16-8-10-18(11-9-16)31(28,29)25-14-12-24(13-15-25)20-21-22-23-26(20)17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3
InChIKeySAKFWHBEISFNLE-UHFFFAOYSA-N
XLogP1.35
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-chlorophenyl)sulfonyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 2084594
ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
CID 3890303
1-methylsulfonyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 27306331
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46600592
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 4847165
1-(4-methylsulfonylpiperazin-1-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanone
CID 55601179
[4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55601318
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359463
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate
CID 41068641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate (CID 26451946) is ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is SAKFWHBEISFNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-2-30-19(27)16-8-10-18(11-9-16)31(28,29)25-14-12-24(13-15-25)20-21-22-23-26(20)17-6-4-3-5-7-17/h3-11H,2,12-15H2,1H3.
What are the key properties of ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 442.50 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 26451946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).