1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate

C14H17F3N2O4S — CID 135248762

IUPAC1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate
SMILESCC(OC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C14H17F3N2O4S/c1-11(14(15,16)17)23-13(20)18-7-9-19(10-8-18)24(21,22)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyVLGZTKVULMSCMU-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.08
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate

1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate (PubChem CID 135248762) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate
PubChem CID135248762
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Name1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate
SMILESCC(OC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C14H17F3N2O4S/c1-11(14(15,16)17)23-13(20)18-7-9-19(10-8-18)24(21,22)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyVLGZTKVULMSCMU-UHFFFAOYSA-N
XLogP2.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate (CID 135248762) is 1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate is CC(OC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate?
The InChIKey is VLGZTKVULMSCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-11(14(15,16)17)23-13(20)18-7-9-19(10-8-18)24(21,22)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate?
1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate has a molecular weight of 366.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-(benzenesulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 135248762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).