ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate

C23H26BrClN2O4S — CID 156846526

IUPACethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2C)cc1Br
InChIInChI=1S/C23H26BrClN2O4S/c1-4-31-22(28)14-32(30)21-9-8-17(12-20(21)24)23(29)27-11-10-26(15(2)16(27)3)19-7-5-6-18(25)13-19/h5-9,12-13,15-16H,4,10-11,14H2,1-3H3/t15-,16?,32?/m1/s1
InChIKeyGKDPNGAYPSUTIE-YDHIUDSUSA-N
MW541.90 g/mol
LogP4.51
Rot. Bonds6

About ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate

ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate (PubChem CID 156846526) has the molecular formula C23H26BrClN2O4S and a molecular weight of 541.90 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
PubChem CID156846526
Molecular FormulaC23H26BrClN2O4S
Molecular Weight541.90 g/mol
Exact Mass540.05
IUPAC Nameethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2C)cc1Br
InChIInChI=1S/C23H26BrClN2O4S/c1-4-31-22(28)14-32(30)21-9-8-17(12-20(21)24)23(29)27-11-10-26(15(2)16(27)3)19-7-5-6-18(25)13-19/h5-9,12-13,15-16H,4,10-11,14H2,1-3H3/t15-,16?,32?/m1/s1
InChIKeyGKDPNGAYPSUTIE-YDHIUDSUSA-N
XLogP4.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.90
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The IUPAC name of ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate (CID 156846526) is ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate is CCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2C)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The InChIKey is GKDPNGAYPSUTIE-YDHIUDSUSA-N. The full InChI is InChI=1S/C23H26BrClN2O4S/c1-4-31-22(28)14-32(30)21-9-8-17(12-20(21)24)23(29)27-11-10-26(15(2)16(27)3)19-7-5-6-18(25)13-19/h5-9,12-13,15-16H,4,10-11,14H2,1-3H3/t15-,16?,32?/m1/s1.
What are the key properties of ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate has a molecular weight of 541.90 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate is sourced from PubChem (CID 156846526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).