butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate

C24H28ClN3O6S — CID 156760321

IUPACbutan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
SMILESCCC(C)OC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H28ClN3O6S/c1-4-17(3)34-23(29)15-35(33)22-9-8-18(12-21(22)28(31)32)24(30)26-10-11-27(16(2)14-26)20-7-5-6-19(25)13-20/h5-9,12-13,16-17H,4,10-11,14-15H2,1-3H3/t16-,17?,35?/m1/s1
InChIKeyPGLFYOYWFPMBOP-COTUPUOWSA-N
MW522.02 g/mol
LogP4.05
Rot. Bonds8

About butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate

butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate (PubChem CID 156760321) has the molecular formula C24H28ClN3O6S and a molecular weight of 522.02 g/mol. Its IUPAC name is butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate.

Molecular Properties

Compound Namebutan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
PubChem CID156760321
Molecular FormulaC24H28ClN3O6S
Molecular Weight522.02 g/mol
Exact Mass521.14
IUPAC Namebutan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
SMILESCCC(C)OC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H28ClN3O6S/c1-4-17(3)34-23(29)15-35(33)22-9-8-18(12-21(22)28(31)32)24(30)26-10-11-27(16(2)14-26)20-7-5-6-19(25)13-20/h5-9,12-13,16-17H,4,10-11,14-15H2,1-3H3/t16-,17?,35?/m1/s1
InChIKeyPGLFYOYWFPMBOP-COTUPUOWSA-N
XLogP4.05
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.02
LogP ≤ 54.05
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'}

Analyze butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
CID 156760396
butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156760374
ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate
CID 156846483
1-methoxypropan-2-yl 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156846538
ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate
CID 92695130
[(2R)-butan-2-yl] 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11862249
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
[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 172718678
ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156846526
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656
4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile
CID 166723743

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate?
The IUPAC name of butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate (CID 156760321) is butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate.
What is the SMILES notation for butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate?
The canonical SMILES for butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate is CCC(C)OC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate?
The InChIKey is PGLFYOYWFPMBOP-COTUPUOWSA-N. The full InChI is InChI=1S/C24H28ClN3O6S/c1-4-17(3)34-23(29)15-35(33)22-9-8-18(12-21(22)28(31)32)24(30)26-10-11-27(16(2)14-26)20-7-5-6-19(25)13-20/h5-9,12-13,16-17H,4,10-11,14-15H2,1-3H3/t16-,17?,35?/m1/s1.
What are the key properties of butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate?
butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate has a molecular weight of 522.02 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate is sourced from PubChem (CID 156760321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).