N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide

C21H21FN2O4S2 — CID 31327536

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
SMILESCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1F
InChIInChI=1S/C21H21FN2O4S2/c1-24(14-15-8-9-20(28-2)19(22)11-15)21(25)16-5-3-7-18(12-16)30(26,27)23-13-17-6-4-10-29-17/h3-12,23H,13-14H2,1-2H3
InChIKeyOBKDUSQQBADTKE-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.65
Rot. Bonds8

About N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide (PubChem CID 31327536) has the molecular formula C21H21FN2O4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
PubChem CID31327536
Molecular FormulaC21H21FN2O4S2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
SMILESCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1F
InChIInChI=1S/C21H21FN2O4S2/c1-24(14-15-8-9-20(28-2)19(22)11-15)21(25)16-5-3-7-18(12-16)30(26,27)23-13-17-6-4-10-29-17/h3-12,23H,13-14H2,1-2H3
InChIKeyOBKDUSQQBADTKE-UHFFFAOYSA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)sulfamoyl]-N-methylbenzamide
CID 17438125
N-ethyl-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 134063264
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 26973149
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 31553898
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxy-N-methylbenzamide
CID 78796913
N-methyl-N-(3-phenoxypropyl)-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 38579697
N-[2-(4-fluorophenyl)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 9427630
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 18111551
1-(3-fluoro-4-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 43242567
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 31916684
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55373203
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide (CID 31327536) is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide is COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide?
The InChIKey is OBKDUSQQBADTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S2/c1-24(14-15-8-9-20(28-2)19(22)11-15)21(25)16-5-3-7-18(12-16)30(26,27)23-13-17-6-4-10-29-17/h3-12,23H,13-14H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide has a molecular weight of 448.54 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide is sourced from PubChem (CID 31327536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).