(3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine

C23H31N3O3S — CID 53465489

IUPAC(3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine
SMILESC[C@@H]1COCCN1S(=O)(=O)c1ccccc1-c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-19-18-29-16-15-26(19)30(27,28)23-6-4-3-5-22(23)21-9-7-20(8-10-21)17-25-13-11-24(2)12-14-25/h3-10,19H,11-18H2,1-2H3/t19-/m1/s1
InChIKeyUDXBLQAOWRNKDQ-LJQANCHMSA-N
MW429.59 g/mol
LogP2.51
Rot. Bonds5

About (3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine

(3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine (PubChem CID 53465489) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine
PubChem CID53465489
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine
SMILESC[C@@H]1COCCN1S(=O)(=O)c1ccccc1-c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-19-18-29-16-15-26(19)30(27,28)23-6-4-3-5-22(23)21-9-7-20(8-10-21)17-25-13-11-24(2)12-14-25/h3-10,19H,11-18H2,1-2H3/t19-/m1/s1
InChIKeyUDXBLQAOWRNKDQ-LJQANCHMSA-N
XLogP2.51
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine?
The IUPAC name of (3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine (CID 53465489) is (3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine.
What is the SMILES notation for (3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine?
The canonical SMILES for (3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine is C[C@@H]1COCCN1S(=O)(=O)c1ccccc1-c1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of (3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine?
The InChIKey is UDXBLQAOWRNKDQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19-18-29-16-15-26(19)30(27,28)23-6-4-3-5-22(23)21-9-7-20(8-10-21)17-25-13-11-24(2)12-14-25/h3-10,19H,11-18H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine?
(3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine has a molecular weight of 429.59 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 53465489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).