ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate

C22H23ClF2N2O4S — CID 156846483

IUPACethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1c(F)cc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1F
InChIInChI=1S/C22H23ClF2N2O4S/c1-3-31-20(28)13-32(30)21-18(24)9-15(10-19(21)25)22(29)26-7-8-27(14(2)12-26)17-6-4-5-16(23)11-17/h4-6,9-11,14H,3,7-8,12-13H2,1-2H3/t14-,32?/m1/s1
InChIKeyMBRWKZLUSUXLIN-BUBDEBHSSA-N
MW484.95 g/mol
LogP3.64
Rot. Bonds6

About ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate

ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate (PubChem CID 156846483) has the molecular formula C22H23ClF2N2O4S and a molecular weight of 484.95 g/mol. Its IUPAC name is ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate
PubChem CID156846483
Molecular FormulaC22H23ClF2N2O4S
Molecular Weight484.95 g/mol
Exact Mass484.10
IUPAC Nameethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1c(F)cc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1F
InChIInChI=1S/C22H23ClF2N2O4S/c1-3-31-20(28)13-32(30)21-18(24)9-15(10-19(21)25)22(29)26-7-8-27(14(2)12-26)17-6-4-5-16(23)11-17/h4-6,9-11,14H,3,7-8,12-13H2,1-2H3/t14-,32?/m1/s1
InChIKeyMBRWKZLUSUXLIN-BUBDEBHSSA-N
XLogP3.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate?
The IUPAC name of ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate (CID 156846483) is ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate.
What is the SMILES notation for ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate?
The canonical SMILES for ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate is CCOC(=O)CS(=O)c1c(F)cc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1F.
What is the InChIKey of ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate?
The InChIKey is MBRWKZLUSUXLIN-BUBDEBHSSA-N. The full InChI is InChI=1S/C22H23ClF2N2O4S/c1-3-31-20(28)13-32(30)21-18(24)9-15(10-19(21)25)22(29)26-7-8-27(14(2)12-26)17-6-4-5-16(23)11-17/h4-6,9-11,14H,3,7-8,12-13H2,1-2H3/t14-,32?/m1/s1.
What are the key properties of ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate?
ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate has a molecular weight of 484.95 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate is sourced from PubChem (CID 156846483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).