ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate

C22H24ClN3O6S — CID 156760396

IUPACethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24ClN3O6S/c1-3-32-21(27)14-33(31)20-8-7-16(11-19(20)26(29)30)22(28)24-9-10-25(15(2)13-24)18-6-4-5-17(23)12-18/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3/t15-,33?/m0/s1
InChIKeyCFBFCDUHXHPLKU-CSRAAECXSA-N
MW493.97 g/mol
LogP3.27
Rot. Bonds7

About ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate

ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate (PubChem CID 156760396) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
PubChem CID156760396
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Nameethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24ClN3O6S/c1-3-32-21(27)14-33(31)20-8-7-16(11-19(20)26(29)30)22(28)24-9-10-25(15(2)13-24)18-6-4-5-17(23)12-18/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3/t15-,33?/m0/s1
InChIKeyCFBFCDUHXHPLKU-CSRAAECXSA-N
XLogP3.27
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
CID 156760321
ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate
CID 156846483
ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate
CID 92695130
ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156846533
ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
CID 156760383
ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156846526
ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate
CID 156760428
[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 172718678
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656
ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
CID 166720722
(3-methyl-4-phenylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 156633610
butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156760374

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate?
The IUPAC name of ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate (CID 156760396) is ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate.
What is the SMILES notation for ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate?
The canonical SMILES for ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate is CCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate?
The InChIKey is CFBFCDUHXHPLKU-CSRAAECXSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-3-32-21(27)14-33(31)20-8-7-16(11-19(20)26(29)30)22(28)24-9-10-25(15(2)13-24)18-6-4-5-17(23)12-18/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3/t15-,33?/m0/s1.
What are the key properties of ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate?
ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate has a molecular weight of 493.97 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate is sourced from PubChem (CID 156760396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).