3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid

C18H21FN2O4S — CID 136531082

IUPAC3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C18H21FN2O4S/c1-12-15(18(22)23)8-5-9-17(12)26(24,25)20-11-16(21(2)3)13-6-4-7-14(19)10-13/h4-10,16,20H,11H2,1-3H3,(H,22,23)
InChIKeyMSJQJINXJBPJDG-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.41
Rot. Bonds7

About 3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid

3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 136531082) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid
PubChem CID136531082
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C18H21FN2O4S/c1-12-15(18(22)23)8-5-9-17(12)26(24,25)20-11-16(21(2)3)13-6-4-7-14(19)10-13/h4-10,16,20H,11H2,1-3H3,(H,22,23)
InChIKeyMSJQJINXJBPJDG-UHFFFAOYSA-N
XLogP2.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-phenylbenzenesulfonamide
CID 39982559
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,4-difluorobenzenesulfonamide
CID 47006077
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 47006075
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 47025184
4-acetyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 47006082
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 55871022
1-[1-(dimethylamino)-2-(dimethylsulfamoylamino)ethyl]-3-fluorobenzene
CID 134035716
3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
CID 64570035
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-phenylmethanesulfonamide
CID 51249056
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
5-bromo-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]thiophene-2-sulfonamide
CID 55353993
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
CID 66091996

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid (CID 136531082) is 3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)NCC(c1cccc(F)c1)N(C)C.
What is the InChIKey of 3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is MSJQJINXJBPJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-12-15(18(22)23)8-5-9-17(12)26(24,25)20-11-16(21(2)3)13-6-4-7-14(19)10-13/h4-10,16,20H,11H2,1-3H3,(H,22,23).
What are the key properties of 3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid?
3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 380.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 136531082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).