methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate

C18H21FN2O4S — CID 120664186

IUPACmethyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)N(CCCN)Cc1ccccc1
InChIInChI=1S/C18H21FN2O4S/c1-25-18(22)17-15(19)9-5-10-16(17)26(23,24)21(12-6-11-20)13-14-7-3-2-4-8-14/h2-5,7-10H,6,11-13,20H2,1H3
InChIKeyVUCCOLAJFRDLOS-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.15
Rot. Bonds8

About methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate

methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate (PubChem CID 120664186) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate
PubChem CID120664186
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Namemethyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)N(CCCN)Cc1ccccc1
InChIInChI=1S/C18H21FN2O4S/c1-25-18(22)17-15(19)9-5-10-16(17)26(23,24)21(12-6-11-20)13-14-7-3-2-4-8-14/h2-5,7-10H,6,11-13,20H2,1H3
InChIKeyVUCCOLAJFRDLOS-UHFFFAOYSA-N
XLogP2.15
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-benzyl-2-methoxybenzenesulfonamide
CID 120664143
N-(3-aminopropyl)-N-benzyl-2,6-difluorobenzenesulfonamide
CID 120664086
N-(3-aminopropyl)-N-benzyl-2-bromobenzenesulfonamide;hydrochloride
CID 120664411
N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
CID 120713836
methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate
CID 119991903
N-(3-aminopropyl)-N-benzyl-2-(difluoromethoxy)benzenesulfonamide;hydrochloride
CID 120664041
methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate
CID 107366691
N-(3-aminopropyl)-N-benzyl-2,5-dimethylbenzenesulfonamide
CID 120664269
N-benzyl-N-(2-chloroethyl)-2-fluorobenzenesulfonamide
CID 63396541
ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate
CID 107366642
N-(3-aminopropyl)-N-benzyl-2-methoxyethanesulfonamide;hydrochloride
CID 120664287
N-(3-aminopropyl)-N-benzyl-3-methylquinoline-8-sulfonamide;hydrochloride
CID 120664424

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate (CID 120664186) is methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1S(=O)(=O)N(CCCN)Cc1ccccc1.
What is the InChIKey of methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate?
The InChIKey is VUCCOLAJFRDLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-25-18(22)17-15(19)9-5-10-16(17)26(23,24)21(12-6-11-20)13-14-7-3-2-4-8-14/h2-5,7-10H,6,11-13,20H2,1H3.
What are the key properties of methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate?
methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate has a molecular weight of 380.44 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate is sourced from PubChem (CID 120664186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).