[5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

C34H39ClN4O7S — CID 67163644

IUPAC[5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C34H39ClN4O7S/c1-4-45-31-8-6-5-7-28(31)34(46-33(41)38-21-19-37(20-22-38)25-15-17-36(2)18-16-25)29-23-24(35)9-14-30(29)39(32(34)40)47(42,43)27-12-10-26(44-3)11-13-27/h5-14,23,25H,4,15-22H2,1-3H3
InChIKeyHHPYXPSSPWHIEQ-UHFFFAOYSA-N
MW683.23 g/mol
LogP4.57
Rot. Bonds8

About [5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

[5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (PubChem CID 67163644) has the molecular formula C34H39ClN4O7S and a molecular weight of 683.23 g/mol. Its IUPAC name is [5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
PubChem CID67163644
Molecular FormulaC34H39ClN4O7S
Molecular Weight683.23 g/mol
Exact Mass682.22
IUPAC Name[5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C34H39ClN4O7S/c1-4-45-31-8-6-5-7-28(31)34(46-33(41)38-21-19-37(20-22-38)25-15-17-36(2)18-16-25)29-23-24(35)9-14-30(29)39(32(34)40)47(42,43)27-12-10-26(44-3)11-13-27/h5-14,23,25H,4,15-22H2,1-3H3
InChIKeyHHPYXPSSPWHIEQ-UHFFFAOYSA-N
XLogP4.57
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.23
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67163650
[3-(2-ethoxyphenyl)-5-methoxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 126599673
[5-methoxy-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxo-3-(2-propoxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67163594
[1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67164210
acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 160764427
[3-(1-benzofuran-7-yl)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67043582
[5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate
CID 67164114
[1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67043794
N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 67165058
[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate
CID 45107786
[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate
CID 67163620
[6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-[2-methoxy-3-(4-methoxyphenyl)prop-2-enyl]sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 174649220

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of [5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (CID 67163644) is [5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for [5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for [5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is CCOc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(Cl)cc21.
What is the InChIKey of [5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The InChIKey is HHPYXPSSPWHIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O7S/c1-4-45-31-8-6-5-7-28(31)34(46-33(41)38-21-19-37(20-22-38)25-15-17-36(2)18-16-25)29-23-24(35)9-14-30(29)39(32(34)40)47(42,43)27-12-10-26(44-3)11-13-27/h5-14,23,25H,4,15-22H2,1-3H3.
What are the key properties of [5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
[5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate has a molecular weight of 683.23 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67163644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).