5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide

C22H23FN4O3S — CID 76868188

IUPAC5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide
SMILESCN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)c2cc3cc(F)ccc3[nH]2)c1
InChIInChI=1S/C22H23FN4O3S/c1-27-11-4-2-3-8-21(27)26-31(29,30)18-7-5-6-17(14-18)24-22(28)20-13-15-12-16(23)9-10-19(15)25-20/h5-7,9-10,12-14,25H,2-4,8,11H2,1H3,(H,24,28)
InChIKeyOSXNKNIRRUDEJT-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.15
Rot. Bonds4

About 5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide

5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide (PubChem CID 76868188) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide
PubChem CID76868188
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide
SMILESCN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)c2cc3cc(F)ccc3[nH]2)c1
InChIInChI=1S/C22H23FN4O3S/c1-27-11-4-2-3-8-21(27)26-31(29,30)18-7-5-6-17(14-18)24-22(28)20-13-15-12-16(23)9-10-19(15)25-20/h5-7,9-10,12-14,25H,2-4,8,11H2,1H3,(H,24,28)
InChIKeyOSXNKNIRRUDEJT-UHFFFAOYSA-N
XLogP4.15
TPSA94.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
1-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopentane-1-carboxamide
CID 55882020
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
1-(4-fluorophenyl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 55882154
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
CID 55810712
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
2-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1H-indole-3-carboxamide
CID 60557496
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 78888521
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55813443

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide (CID 76868188) is 5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide is CN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)c2cc3cc(F)ccc3[nH]2)c1.
What is the InChIKey of 5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide?
The InChIKey is OSXNKNIRRUDEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-27-11-4-2-3-8-21(27)26-31(29,30)18-7-5-6-17(14-18)24-22(28)20-13-15-12-16(23)9-10-19(15)25-20/h5-7,9-10,12-14,25H,2-4,8,11H2,1H3,(H,24,28).
What are the key properties of 5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide?
5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 76868188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).