6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate

C22H25F2N3O5S — CID 91235800

IUPAC6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate
SMILESCOc1ccc(-c2cc3cc(F)c(F)cc3[nH]2)cc1NS(=O)(=O)CCCCCCOC(N)=O
InChIInChI=1S/C22H25F2N3O5S/c1-31-21-7-6-14(18-12-15-10-16(23)17(24)13-19(15)26-18)11-20(21)27-33(29,30)9-5-3-2-4-8-32-22(25)28/h6-7,10-13,26-27H,2-5,8-9H2,1H3,(H2,25,28)
InChIKeyYVLAIOIOGPDGPM-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.52
Rot. Bonds11

About 6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate

6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate (PubChem CID 91235800) has the molecular formula C22H25F2N3O5S and a molecular weight of 481.52 g/mol. Its IUPAC name is 6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate.

Molecular Properties

Compound Name6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate
PubChem CID91235800
Molecular FormulaC22H25F2N3O5S
Molecular Weight481.52 g/mol
Exact Mass481.15
IUPAC Name6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate
SMILESCOc1ccc(-c2cc3cc(F)c(F)cc3[nH]2)cc1NS(=O)(=O)CCCCCCOC(N)=O
InChIInChI=1S/C22H25F2N3O5S/c1-31-21-7-6-14(18-12-15-10-16(23)17(24)13-19(15)26-18)11-20(21)27-33(29,30)9-5-3-2-4-8-32-22(25)28/h6-7,10-13,26-27H,2-5,8-9H2,1H3,(H2,25,28)
InChIKeyYVLAIOIOGPDGPM-UHFFFAOYSA-N
XLogP4.52
TPSA123.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.52
H-Bond Donors ≤ 53
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-chlorophenyl)-3-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]urea
CID 10164344
4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid
CID 22568441
methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride
CID 10275328
1-(3,5-dichlorophenyl)-3-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]urea
CID 10226585
tert-butyl 2-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 90856053
5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride
CID 10297914
3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid
CID 89455462
4-[(2-methoxy-5-methylphenyl)sulfamoyl]butanoic acid
CID 28513919
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
N-(5-chloro-2-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106059622
4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid
CID 54432785
4-[(3-fluoro-4-methoxyphenyl)sulfamoyl]butanoic acid
CID 43380723

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate?
The IUPAC name of 6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate (CID 91235800) is 6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate.
What is the SMILES notation for 6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate?
The canonical SMILES for 6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate is COc1ccc(-c2cc3cc(F)c(F)cc3[nH]2)cc1NS(=O)(=O)CCCCCCOC(N)=O.
What is the InChIKey of 6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate?
The InChIKey is YVLAIOIOGPDGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O5S/c1-31-21-7-6-14(18-12-15-10-16(23)17(24)13-19(15)26-18)11-20(21)27-33(29,30)9-5-3-2-4-8-32-22(25)28/h6-7,10-13,26-27H,2-5,8-9H2,1H3,(H2,25,28).
What are the key properties of 6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate?
6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate has a molecular weight of 481.52 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyphenyl]sulfamoyl]hexyl carbamate is sourced from PubChem (CID 91235800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).