(3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine

C21H28FN3O2S — CID 58579046

IUPAC(3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine
SMILESCc1nc(N2CCN[C@@H](C)C2)ccc1CS(=O)(=O)c1ccc([C@H](C)CF)cc1
InChIInChI=1S/C21H28FN3O2S/c1-15(12-22)18-4-7-20(8-5-18)28(26,27)14-19-6-9-21(24-17(19)3)25-11-10-23-16(2)13-25/h4-9,15-16,23H,10-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyPICXGRMWRIXAKV-CVEARBPZSA-N
MW405.54 g/mol
LogP3.24
Rot. Bonds6

About (3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine

(3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine (PubChem CID 58579046) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is (3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine
PubChem CID58579046
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Name(3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine
SMILESCc1nc(N2CCN[C@@H](C)C2)ccc1CS(=O)(=O)c1ccc([C@H](C)CF)cc1
InChIInChI=1S/C21H28FN3O2S/c1-15(12-22)18-4-7-20(8-5-18)28(26,27)14-19-6-9-21(24-17(19)3)25-11-10-23-16(2)13-25/h4-9,15-16,23H,10-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyPICXGRMWRIXAKV-CVEARBPZSA-N
XLogP3.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine (CID 58579046) is (3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine is Cc1nc(N2CCN[C@@H](C)C2)ccc1CS(=O)(=O)c1ccc([C@H](C)CF)cc1.
What is the InChIKey of (3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine?
The InChIKey is PICXGRMWRIXAKV-CVEARBPZSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c1-15(12-22)18-4-7-20(8-5-18)28(26,27)14-19-6-9-21(24-17(19)3)25-11-10-23-16(2)13-25/h4-9,15-16,23H,10-14H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine?
(3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine has a molecular weight of 405.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine is sourced from PubChem (CID 58579046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).