N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide

C18H27FN2O5S2 — CID 55607998

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
SMILESCCCCN(C(=O)c1cc(S(=O)(=O)NC(C)C)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27FN2O5S2/c1-4-5-9-21(14-8-10-27(23,24)12-14)18(22)16-11-15(6-7-17(16)19)28(25,26)20-13(2)3/h6-7,11,13-14,20H,4-5,8-10,12H2,1-3H3
InChIKeyWVLKVRFFZIVBLE-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.94
Rot. Bonds8

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide (PubChem CID 55607998) has the molecular formula C18H27FN2O5S2 and a molecular weight of 434.56 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
PubChem CID55607998
Molecular FormulaC18H27FN2O5S2
Molecular Weight434.56 g/mol
Exact Mass434.13
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
SMILESCCCCN(C(=O)c1cc(S(=O)(=O)NC(C)C)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27FN2O5S2/c1-4-5-9-21(14-8-10-27(23,24)12-14)18(22)16-11-15(6-7-17(16)19)28(25,26)20-13(2)3/h6-7,11,13-14,20H,4-5,8-10,12H2,1-3H3
InChIKeyWVLKVRFFZIVBLE-UHFFFAOYSA-N
XLogP1.94
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 55377218
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 55520186
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321883
N-butyl-3-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 55507710
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 120617449
5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
CID 61112675
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 55520088
N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 55483224
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 55596779
2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 8501587
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide (CID 55607998) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide is CCCCN(C(=O)c1cc(S(=O)(=O)NC(C)C)ccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide?
The InChIKey is WVLKVRFFZIVBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O5S2/c1-4-5-9-21(14-8-10-27(23,24)12-14)18(22)16-11-15(6-7-17(16)19)28(25,26)20-13(2)3/h6-7,11,13-14,20H,4-5,8-10,12H2,1-3H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide has a molecular weight of 434.56 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 55607998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).