(2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one

C17H24N6O3S — CID 125433177

IUPAC(2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
SMILESCC(C)S(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)CC1
InChIInChI=1S/C17H24N6O3S/c1-14(2)27(25,26)22-10-8-21(9-11-22)17(24)16(23-13-18-19-20-23)12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3/t16-/m0/s1
InChIKeyVZRSWOTZWHXRHK-INIZCTEOSA-N
MW392.49 g/mol
LogP0.34
Rot. Bonds6

About (2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one

(2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one (PubChem CID 125433177) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is (2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
PubChem CID125433177
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name(2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
SMILESCC(C)S(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)CC1
InChIInChI=1S/C17H24N6O3S/c1-14(2)27(25,26)22-10-8-21(9-11-22)17(24)16(23-13-18-19-20-23)12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3/t16-/m0/s1
InChIKeyVZRSWOTZWHXRHK-INIZCTEOSA-N
XLogP0.34
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one (CID 125433177) is (2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one is CC(C)S(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)CC1.
What is the InChIKey of (2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one?
The InChIKey is VZRSWOTZWHXRHK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-14(2)27(25,26)22-10-8-21(9-11-22)17(24)16(23-13-18-19-20-23)12-15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one?
(2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one has a molecular weight of 392.49 g/mol, XLogP of 0.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-1-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 125433177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).