1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate

C25H30Cl2N2O5S — CID 156846538

IUPAC1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
SMILESCOCC(C)OC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)C(C)[C@@H]2C)cc1Cl
InChIInChI=1S/C25H30Cl2N2O5S/c1-16(14-33-4)34-24(30)15-35(32)23-9-8-19(12-22(23)27)25(31)29-11-10-28(17(2)18(29)3)21-7-5-6-20(26)13-21/h5-9,12-13,16-18H,10-11,14-15H2,1-4H3/t16?,17?,18-,35?/m0/s1
InChIKeyWQTXUQYUMWEWFP-YZMCEPOGSA-N
MW541.50 g/mol
LogP4.42
Rot. Bonds8

About 1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate

1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate (PubChem CID 156846538) has the molecular formula C25H30Cl2N2O5S and a molecular weight of 541.50 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
PubChem CID156846538
Molecular FormulaC25H30Cl2N2O5S
Molecular Weight541.50 g/mol
Exact Mass540.13
IUPAC Name1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
SMILESCOCC(C)OC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)C(C)[C@@H]2C)cc1Cl
InChIInChI=1S/C25H30Cl2N2O5S/c1-16(14-33-4)34-24(30)15-35(32)23-9-8-19(12-22(23)27)25(31)29-11-10-28(17(2)18(29)3)21-7-5-6-20(26)13-21/h5-9,12-13,16-18H,10-11,14-15H2,1-4H3/t16?,17?,18-,35?/m0/s1
InChIKeyWQTXUQYUMWEWFP-YZMCEPOGSA-N
XLogP4.42
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The IUPAC name of 1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate (CID 156846538) is 1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate.
What is the SMILES notation for 1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The canonical SMILES for 1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate is COCC(C)OC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)C(C)[C@@H]2C)cc1Cl.
What is the InChIKey of 1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The InChIKey is WQTXUQYUMWEWFP-YZMCEPOGSA-N. The full InChI is InChI=1S/C25H30Cl2N2O5S/c1-16(14-33-4)34-24(30)15-35(32)23-9-8-19(12-22(23)27)25(31)29-11-10-28(17(2)18(29)3)21-7-5-6-20(26)13-21/h5-9,12-13,16-18H,10-11,14-15H2,1-4H3/t16?,17?,18-,35?/m0/s1.
What are the key properties of 1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate has a molecular weight of 541.50 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate is sourced from PubChem (CID 156846538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).