ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate

C23H27N3O7S — CID 92695130

IUPACethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N3O7S/c1-4-33-22(27)15-34(31,32)21-9-8-18(13-20(21)26(29)30)23(28)24-10-11-25(17(3)14-24)19-7-5-6-16(2)12-19/h5-9,12-13,17H,4,10-11,14-15H2,1-3H3/t17-/m0/s1
InChIKeyNBYWOXLYKCCYFJ-KRWDZBQOSA-N
MW489.55 g/mol
LogP2.59
Rot. Bonds7

About ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate

ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate (PubChem CID 92695130) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate
PubChem CID92695130
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Nameethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N3O7S/c1-4-33-22(27)15-34(31,32)21-9-8-18(13-20(21)26(29)30)23(28)24-10-11-25(17(3)14-24)19-7-5-6-16(2)12-19/h5-9,12-13,17H,4,10-11,14-15H2,1-3H3/t17-/m0/s1
InChIKeyNBYWOXLYKCCYFJ-KRWDZBQOSA-N
XLogP2.59
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
CID 156760396
ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156846533
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate
CID 3250398
butan-2-yl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
CID 156760321
ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate
CID 3250626
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
(3-methyl-4-phenylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 156633610
[2,3-bis(furan-2-yl)quinoxalin-6-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 3420548
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10320792
[4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 3594854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate (CID 92695130) is ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate?
The InChIKey is NBYWOXLYKCCYFJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-4-33-22(27)15-34(31,32)21-9-8-18(13-20(21)26(29)30)23(28)24-10-11-25(17(3)14-24)19-7-5-6-16(2)12-19/h5-9,12-13,17H,4,10-11,14-15H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate?
ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate has a molecular weight of 489.55 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate is sourced from PubChem (CID 92695130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).