(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C21H33N3O3S — CID 9357145

IUPAC(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O3S/c1-17(20(25)23-11-5-6-12-23)22-13-15-24(16-14-22)28(26,27)19-9-7-18(8-10-19)21(2,3)4/h7-10,17H,5-6,11-16H2,1-4H3/t17-/m0/s1
InChIKeyUFEYZHWROVTPNL-KRWDZBQOSA-N
MW407.58 g/mol
LogP2.30
Rot. Bonds4

About (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 9357145) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID9357145
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O3S/c1-17(20(25)23-11-5-6-12-23)22-13-15-24(16-14-22)28(26,27)19-9-7-18(8-10-19)21(2,3)4/h7-10,17H,5-6,11-16H2,1-4H3/t17-/m0/s1
InChIKeyUFEYZHWROVTPNL-KRWDZBQOSA-N
XLogP2.30
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 9357145) is (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is C[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is UFEYZHWROVTPNL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-17(20(25)23-11-5-6-12-23)22-13-15-24(16-14-22)28(26,27)19-9-7-18(8-10-19)21(2,3)4/h7-10,17H,5-6,11-16H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 407.58 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 9357145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).