4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline

C25H31N3O2S — CID 44564878

IUPAC4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline
SMILESC[C@@H]1CN(Cc2ccnc3ccccc23)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N3O2S/c1-19-17-27(18-20-13-14-26-24-8-6-5-7-23(20)24)15-16-28(19)31(29,30)22-11-9-21(10-12-22)25(2,3)4/h5-14,19H,15-18H2,1-4H3/t19-/m1/s1
InChIKeyVEOGALWAYZUFRM-LJQANCHMSA-N
MW437.61 g/mol
LogP4.43
Rot. Bonds4

About 4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline

4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline (PubChem CID 44564878) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline
PubChem CID44564878
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline
SMILESC[C@@H]1CN(Cc2ccnc3ccccc23)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N3O2S/c1-19-17-27(18-20-13-14-26-24-8-6-5-7-23(20)24)15-16-28(19)31(29,30)22-11-9-21(10-12-22)25(2,3)4/h5-14,19H,15-18H2,1-4H3/t19-/m1/s1
InChIKeyVEOGALWAYZUFRM-LJQANCHMSA-N
XLogP4.43
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline?
The IUPAC name of 4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline (CID 44564878) is 4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline?
The canonical SMILES for 4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline is C[C@@H]1CN(Cc2ccnc3ccccc23)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline?
The InChIKey is VEOGALWAYZUFRM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-19-17-27(18-20-13-14-26-24-8-6-5-7-23(20)24)15-16-28(19)31(29,30)22-11-9-21(10-12-22)25(2,3)4/h5-14,19H,15-18H2,1-4H3/t19-/m1/s1.
What are the key properties of 4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline?
4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline has a molecular weight of 437.61 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 44564878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).