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

C33H32FN3O5S — CID 166950164

IUPAC1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
SMILESCOCCCN1C(=O)c2cccc3c(NC(=O)C4CCCCN4S(=O)(=O)c4ccc(-c5ccc(F)cc5)cc4)ccc1c23
InChIInChI=1S/C33H32FN3O5S/c1-42-21-5-19-36-29-18-17-28(26-6-4-7-27(31(26)29)33(36)39)35-32(38)30-8-2-3-20-37(30)43(40,41)25-15-11-23(12-16-25)22-9-13-24(34)14-10-22/h4,6-7,9-18,30H,2-3,5,8,19-21H2,1H3,(H,35,38)
InChIKeyCLBPUFPXHSUBGB-UHFFFAOYSA-N
MW601.70 g/mol
LogP5.82
Rot. Bonds9

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

1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide (PubChem CID 166950164) has the molecular formula C33H32FN3O5S and a molecular weight of 601.70 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
PubChem CID166950164
Molecular FormulaC33H32FN3O5S
Molecular Weight601.70 g/mol
Exact Mass601.20
IUPAC Name1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
SMILESCOCCCN1C(=O)c2cccc3c(NC(=O)C4CCCCN4S(=O)(=O)c4ccc(-c5ccc(F)cc5)cc4)ccc1c23
InChIInChI=1S/C33H32FN3O5S/c1-42-21-5-19-36-29-18-17-28(26-6-4-7-27(31(26)29)33(36)39)35-32(38)30-8-2-3-20-37(30)43(40,41)25-15-11-23(12-16-25)22-9-13-24(34)14-10-22/h4,6-7,9-18,30H,2-3,5,8,19-21H2,1H3,(H,35,38)
InChIKeyCLBPUFPXHSUBGB-UHFFFAOYSA-N
XLogP5.82
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166751071
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
methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate
CID 166751342
6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
CID 163860228
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-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide
CID 166751072
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-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide?
The IUPAC name of 1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide (CID 166950164) is 1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide.
What is the SMILES notation for 1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide?
The canonical SMILES for 1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide is COCCCN1C(=O)c2cccc3c(NC(=O)C4CCCCN4S(=O)(=O)c4ccc(-c5ccc(F)cc5)cc4)ccc1c23.
What is the InChIKey of 1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide?
The InChIKey is CLBPUFPXHSUBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O5S/c1-42-21-5-19-36-29-18-17-28(26-6-4-7-27(31(26)29)33(36)39)35-32(38)30-8-2-3-20-37(30)43(40,41)25-15-11-23(12-16-25)22-9-13-24(34)14-10-22/h4,6-7,9-18,30H,2-3,5,8,19-21H2,1H3,(H,35,38).
What are the key properties of 1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide?
1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide has a molecular weight of 601.70 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide is sourced from PubChem (CID 166950164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).