1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen

C20H21FN4O4S2 — CID 159785532

IUPAC1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen
SMILESCOc1ccc(NCC(=O)N2CCc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1F.[H][H]
InChIInChI=1S/C20H19FN4O4S2.H2/c1-29-18-5-2-14(11-16(18)21)23-12-19(26)25-8-6-13-10-15(3-4-17(13)25)31(27,28)24-20-22-7-9-30-20;/h2-5,7,9-11,23H,6,8,12H2,1H3,(H,22,24);1H
InChIKeyNHWZUZIPCCPHAQ-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.34
Rot. Bonds7

About 1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen

1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen (PubChem CID 159785532) has the molecular formula C20H21FN4O4S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is 1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen.

Molecular Properties

Compound Name1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen
PubChem CID159785532
Molecular FormulaC20H21FN4O4S2
Molecular Weight464.54 g/mol
Exact Mass464.10
IUPAC Name1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen
SMILESCOc1ccc(NCC(=O)N2CCc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1F.[H][H]
InChIInChI=1S/C20H19FN4O4S2.H2/c1-29-18-5-2-14(11-16(18)21)23-12-19(26)25-8-6-13-10-15(3-4-17(13)25)31(27,28)24-20-22-7-9-30-20;/h2-5,7,9-11,23H,6,8,12H2,1H3,(H,22,24);1H
InChIKeyNHWZUZIPCCPHAQ-UHFFFAOYSA-N
XLogP3.34
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen
CID 159369435
N-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethyl)anilino]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 15950984
1-[2-(2-methoxyphenyl)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;N-(1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 162085927
1-[2-(2,6-dichlorophenyl)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide
CID 59432922
(4-methylphenyl) 5-(1,3-thiazol-2-ylsulfamoyl)-2,3-dihydroindole-1-carboxylate
CID 59432951
1-[3-(5-methylindol-1-yl)propanoyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide
CID 59432892
3-amino-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28509857
1-(cyclopropanecarbonyl)-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-5-sulfonamide
CID 15990690
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methyl-N-(1,3-thiazol-2-yl)butanamide
CID 5322974
4-methoxy-3-methyl-N-(1-propanoyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 27604917
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(3-fluoro-4-methylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 53025635
2-methoxy-5-piperidin-1-ylsulfonyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 43882672

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen?
The IUPAC name of 1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen (CID 159785532) is 1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen.
What is the SMILES notation for 1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen?
The canonical SMILES for 1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen is COc1ccc(NCC(=O)N2CCc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1F.[H][H].
What is the InChIKey of 1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen?
The InChIKey is NHWZUZIPCCPHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S2.H2/c1-29-18-5-2-14(11-16(18)21)23-12-19(26)25-8-6-13-10-15(3-4-17(13)25)31(27,28)24-20-22-7-9-30-20;/h2-5,7,9-11,23H,6,8,12H2,1H3,(H,22,24);1H.
What are the key properties of 1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen?
1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen has a molecular weight of 464.54 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen is sourced from PubChem (CID 159785532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).