N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide

C19H29FN2O5S2 — CID 55377218

IUPACN-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
SMILESCCCCN(C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29FN2O5S2/c1-4-7-11-22(15-10-12-28(24,25)14-15)19(23)17-13-16(8-9-18(17)20)29(26,27)21(5-2)6-3/h8-9,13,15H,4-7,10-12,14H2,1-3H3
InChIKeySCVFIBMXXZOLDG-UHFFFAOYSA-N
MW448.58 g/mol
LogP2.29
Rot. Bonds9

About N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide

N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide (PubChem CID 55377218) has the molecular formula C19H29FN2O5S2 and a molecular weight of 448.58 g/mol. Its IUPAC name is N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
PubChem CID55377218
Molecular FormulaC19H29FN2O5S2
Molecular Weight448.58 g/mol
Exact Mass448.15
IUPAC NameN-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
SMILESCCCCN(C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29FN2O5S2/c1-4-7-11-22(15-10-12-28(24,25)14-15)19(23)17-13-16(8-9-18(17)20)29(26,27)21(5-2)6-3/h8-9,13,15H,4-7,10-12,14H2,1-3H3
InChIKeySCVFIBMXXZOLDG-UHFFFAOYSA-N
XLogP2.29
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 55607998
N-butyl-3-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 55507710
N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 55508263
5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
CID 61112675
2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 8501587
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
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
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-methyl-5-methylsulfonylbenzamide
CID 8834152
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 55520186
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide?
The IUPAC name of N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide (CID 55377218) is N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide.
What is the SMILES notation for N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide?
The canonical SMILES for N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide is CCCCN(C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide?
The InChIKey is SCVFIBMXXZOLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O5S2/c1-4-7-11-22(15-10-12-28(24,25)14-15)19(23)17-13-16(8-9-18(17)20)29(26,27)21(5-2)6-3/h8-9,13,15H,4-7,10-12,14H2,1-3H3.
What are the key properties of N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide?
N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide has a molecular weight of 448.58 g/mol, XLogP of 2.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide is sourced from PubChem (CID 55377218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).