2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid

C27H35N3O5S — CID 142781583

IUPAC2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
SMILESCCOc1ccc(N2CCN(S(=O)(=O)CC(N)(C(=O)O)C(C)(C)CC#Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H35N3O5S/c1-4-35-24-14-12-23(13-15-24)29-17-19-30(20-18-29)36(33,34)21-27(28,25(31)32)26(2,3)16-8-11-22-9-6-5-7-10-22/h5-7,9-10,12-15H,4,16-21,28H2,1-3H3,(H,31,32)
InChIKeyCAKZXMMITAPUHV-UHFFFAOYSA-N
MW513.66 g/mol
LogP2.79
Rot. Bonds9

About 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid

2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid (PubChem CID 142781583) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid.

Molecular Properties

Compound Name2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
PubChem CID142781583
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
SMILESCCOc1ccc(N2CCN(S(=O)(=O)CC(N)(C(=O)O)C(C)(C)CC#Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H35N3O5S/c1-4-35-24-14-12-23(13-15-24)29-17-19-30(20-18-29)36(33,34)21-27(28,25(31)32)26(2,3)16-8-11-22-9-6-5-7-10-22/h5-7,9-10,12-15H,4,16-21,28H2,1-3H3,(H,31,32)
InChIKeyCAKZXMMITAPUHV-UHFFFAOYSA-N
XLogP2.79
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
CID 142781559
2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid
CID 142781556
N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine
CID 87345230
1-(4-ethoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077498
1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol
CID 69469561
methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 3796308
1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine
CID 141149155
2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid
CID 94287158
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
4-(4-ethoxyphenyl)-N-ethyl-N-methylpiperazine-1-sulfonamide
CID 167248237
1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine
CID 113079245
4-ethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 2911675

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid?
The IUPAC name of 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid (CID 142781583) is 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid.
What is the SMILES notation for 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid?
The canonical SMILES for 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid is CCOc1ccc(N2CCN(S(=O)(=O)CC(N)(C(=O)O)C(C)(C)CC#Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid?
The InChIKey is CAKZXMMITAPUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-4-35-24-14-12-23(13-15-24)29-17-19-30(20-18-29)36(33,34)21-27(28,25(31)32)26(2,3)16-8-11-22-9-6-5-7-10-22/h5-7,9-10,12-15H,4,16-21,28H2,1-3H3,(H,31,32).
What are the key properties of 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid?
2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid has a molecular weight of 513.66 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid is sourced from PubChem (CID 142781583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).