[4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone

C19H18F2N6O3S — CID 55601318

IUPAC[4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C19H18F2N6O3S/c20-18(21)31(29,30)16-8-6-14(7-9-16)17(28)25-10-12-26(13-11-25)19-22-23-24-27(19)15-4-2-1-3-5-15/h1-9,18H,10-13H2
InChIKeyGPSHJLNYEPWKAA-UHFFFAOYSA-N
MW448.46 g/mol
LogP1.62
Rot. Bonds5

About [4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone

[4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone (PubChem CID 55601318) has the molecular formula C19H18F2N6O3S and a molecular weight of 448.46 g/mol. Its IUPAC name is [4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
PubChem CID55601318
Molecular FormulaC19H18F2N6O3S
Molecular Weight448.46 g/mol
Exact Mass448.11
IUPAC Name[4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C19H18F2N6O3S/c20-18(21)31(29,30)16-8-6-14(7-9-16)17(28)25-10-12-26(13-11-25)19-22-23-24-27(19)15-4-2-1-3-5-15/h1-9,18H,10-13H2
InChIKeyGPSHJLNYEPWKAA-UHFFFAOYSA-N
XLogP1.62
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[4-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 55600868
(2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 2243329
(4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46600708
1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 51086980
[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825002
(4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55636432
morpholin-4-yl-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 17493615
ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate
CID 26451946
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46600592
(2-hydroxy-4-propan-2-ylphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55851808
(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55884459
1-methylsulfonyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 27306331

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone (CID 55601318) is [4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone is O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of [4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is GPSHJLNYEPWKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O3S/c20-18(21)31(29,30)16-8-6-14(7-9-16)17(28)25-10-12-26(13-11-25)19-22-23-24-27(19)15-4-2-1-3-5-15/h1-9,18H,10-13H2.
What are the key properties of [4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
[4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 448.46 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 55601318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).