6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid

C83H89N7O20S6 — CID 163426046

About 6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid

6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid (PubChem CID 163426046) has the molecular formula C83H89N7O20S6 and a molecular weight of 1697.06 g/mol. Its IUPAC name is 6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid.

Molecular Properties

• Compound Name: 6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid
• PubChem CID: 163426046
• Molecular Formula: C83H89N7O20S6
• Molecular Weight: 1697.06 g/mol
• Exact Mass: 1695.45
• IUPAC Name: 6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid
• SMILES: COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5ccc(O)cc5)C4)ccc1c23.COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5ccc(OC=O)cc5)C4)ccc1c23.CS(=O)(=O)CCCN1C(=O)c2cccc3c(CC(=O)C4CCCCN4S(=O)(=O)c4cccs4)ccc1c23.O=NS
• InChI: InChI=1S/C29H30N2O7S.C28H30N2O6S.C26H28N2O6S3.HNOS/c1-37-16-4-15-31-26-13-8-20(24-6-2-7-25(28(24)26)29(31)34)17-27(33)21-5-3-14-30(18-21)39(35,36)23-11-9-22(10-12-23)38-19-32;1-36-16-4-15-30-25-13-8-19(23-6-2-7-24(27(23)25)28(30)33)17-26(32)20-5-3-14-29(18-20)37(34,35)22-11-9-21(31)10-12-22;1-36(31,32)16-6-13-27-22-12-11-18(19-7-4-8-20(25(19)22)26(27)30)17-23(29)21-9-2-3-14-28(21)37(33,34)24-10-5-15-35-24;2-1-3/h2,6-13,19,21H,3-5,14-18H2,1H3;2,6-13,20,31H,3-5,14-18H2,1H3;4-5,7-8,10-12,15,21H,2-3,6,9,13-14,16-17H2,1H3;(H,2,3)
• InChIKey: AMPPNAZNUZHNLP-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 352.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.06
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid?

The IUPAC name of 6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid (CID 163426046) is 6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid.

What is the SMILES notation for 6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid?

The canonical SMILES for 6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid is COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5ccc(O)cc5)C4)ccc1c23.COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5ccc(OC=O)cc5)C4)ccc1c23.CS(=O)(=O)CCCN1C(=O)c2cccc3c(CC(=O)C4CCCCN4S(=O)(=O)c4cccs4)ccc1c23.O=NS.

What is the InChIKey of 6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid?

The InChIKey is AMPPNAZNUZHNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7S.C28H30N2O6S.C26H28N2O6S3.HNOS/c1-37-16-4-15-31-26-13-8-20(24-6-2-7-25(28(24)26)29(31)34)17-27(33)21-5-3-14-30(18-21)39(35,36)23-11-9-22(10-12-23)38-19-32;1-36-16-4-15-30-25-13-8-19(23-6-2-7-24(27(23)25)28(30)33)17-26(32)20-5-3-14-29(18-20)37(34,35)22-11-9-21(31)10-12-22;1-36(31,32)16-6-13-27-22-12-11-18(19-7-4-8-20(25(19)22)26(27)30)17-23(29)21-9-2-3-14-28(21)37(33,34)24-10-5-15-35-24;2-1-3/h2,6-13,19,21H,3-5,14-18H2,1H3;2,6-13,20,31H,3-5,14-18H2,1H3;4-5,7-8,10-12,15,21H,2-3,6,9,13-14,16-17H2,1H3;(H,2,3).

What are the key properties of 6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid?

6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid has a molecular weight of 1697.06 g/mol, XLogP of 11.59, 29 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid is sourced from PubChem (CID 163426046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).