1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide

C29H32N4O6S — CID 166751071

IUPAC1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
SMILESCOCCCN1C(=O)c2cccc3c(NC(=O)C4CCCCN4S(=O)(=O)c4ccc(NC(C)=O)cc4)ccc1c23
InChIInChI=1S/C29H32N4O6S/c1-19(34)30-20-10-12-21(13-11-20)40(37,38)33-17-4-3-9-26(33)28(35)31-24-14-15-25-27-22(24)7-5-8-23(27)29(36)32(25)16-6-18-39-2/h5,7-8,10-15,26H,3-4,6,9,16-18H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyWVLCCWCBHCIWRC-UHFFFAOYSA-N
MW564.66 g/mol
LogP3.98
Rot. Bonds9

About 1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide

1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide (PubChem CID 166751071) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is 1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
PubChem CID166751071
Molecular FormulaC29H32N4O6S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Name1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
SMILESCOCCCN1C(=O)c2cccc3c(NC(=O)C4CCCCN4S(=O)(=O)c4ccc(NC(C)=O)cc4)ccc1c23
InChIInChI=1S/C29H32N4O6S/c1-19(34)30-20-10-12-21(13-11-20)40(37,38)33-17-4-3-9-26(33)28(35)31-24-14-15-25-27-22(24)7-5-8-23(27)29(36)32(25)16-6-18-39-2/h5,7-8,10-15,26H,3-4,6,9,16-18H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyWVLCCWCBHCIWRC-UHFFFAOYSA-N
XLogP3.98
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166950164
1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 163706330
1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
CID 166950150
1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide
CID 166751072
methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate
CID 166751342
1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide
CID 166751261
6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
CID 163520255
N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 162699196
N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863418
N-(1-benzyl-2-oxobenzo[cd]indol-6-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 166950168
1-[2-(benzenesulfonyl)ethyl]-6-[2-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-2-yl]-2-oxoethyl]benzo[cd]indol-2-one;1-[2-(benzenesulfonyl)ethyl]-6-[2-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one;N-[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 163938423
N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 166751238

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide?
The IUPAC name of 1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide (CID 166751071) is 1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide.
What is the SMILES notation for 1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide?
The canonical SMILES for 1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide is COCCCN1C(=O)c2cccc3c(NC(=O)C4CCCCN4S(=O)(=O)c4ccc(NC(C)=O)cc4)ccc1c23.
What is the InChIKey of 1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide?
The InChIKey is WVLCCWCBHCIWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S/c1-19(34)30-20-10-12-21(13-11-20)40(37,38)33-17-4-3-9-26(33)28(35)31-24-14-15-25-27-22(24)7-5-8-23(27)29(36)32(25)16-6-18-39-2/h5,7-8,10-15,26H,3-4,6,9,16-18H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of 1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide?
1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide has a molecular weight of 564.66 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide is sourced from PubChem (CID 166751071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).