1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine

C15H24N2O3S — CID 97263321

IUPAC1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCC[C@H](C)S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C15H24N2O3S/c1-4-13(2)21(18,19)17-11-9-16(10-12-17)14-5-7-15(20-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3/t13-/m0/s1
InChIKeyPFTXBKYGESGUHL-ZDUSSCGKSA-N
MW312.44 g/mol
LogP1.95
Rot. Bonds5

About 1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine

1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine (PubChem CID 97263321) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine
PubChem CID97263321
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCC[C@H](C)S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C15H24N2O3S/c1-4-13(2)21(18,19)17-11-9-16(10-12-17)14-5-7-15(20-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3/t13-/m0/s1
InChIKeyPFTXBKYGESGUHL-ZDUSSCGKSA-N
XLogP1.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine (CID 97263321) is 1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine is CC[C@H](C)S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine?
The InChIKey is PFTXBKYGESGUHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-4-13(2)21(18,19)17-11-9-16(10-12-17)14-5-7-15(20-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine?
1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine has a molecular weight of 312.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]sulfonyl-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 97263321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).