N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride

C18H24ClFN2O3S — CID 120713836

IUPACN-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N(CCCN)Cc2ccccc2)c(C)c1F.Cl
InChIInChI=1S/C18H23FN2O3S.ClH/c1-14-17(10-9-16(24-2)18(14)19)25(22,23)21(12-6-11-20)13-15-7-4-3-5-8-15;/h3-5,7-10H,6,11-13,20H2,1-2H3;1H
InChIKeyNSJXHDPFFHDORW-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.10
Rot. Bonds8

About N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride

N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride (PubChem CID 120713836) has the molecular formula C18H24ClFN2O3S and a molecular weight of 402.92 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
PubChem CID120713836
Molecular FormulaC18H24ClFN2O3S
Molecular Weight402.92 g/mol
Exact Mass402.12
IUPAC NameN-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N(CCCN)Cc2ccccc2)c(C)c1F.Cl
InChIInChI=1S/C18H23FN2O3S.ClH/c1-14-17(10-9-16(24-2)18(14)19)25(22,23)21(12-6-11-20)13-15-7-4-3-5-8-15;/h3-5,7-10H,6,11-13,20H2,1-2H3;1H
InChIKeyNSJXHDPFFHDORW-UHFFFAOYSA-N
XLogP3.10
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-N-benzyl-2-methoxybenzenesulfonamide
CID 120664143
N-(3-aminopropyl)-N-benzyl-2-(difluoromethoxy)benzenesulfonamide;hydrochloride
CID 120664041
methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate
CID 120664186
N-(3-aminopropyl)-N-benzyl-2-bromobenzenesulfonamide;hydrochloride
CID 120664411
N-(2-aminoethyl)-N-benzyl-5-bromo-2-methoxybenzenesulfonamide;hydrochloride
CID 120584229
N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120664274
N-(3-aminopropyl)-N-benzyl-2,6-difluorobenzenesulfonamide
CID 120664086
N-(3-aminopropyl)-N-benzyl-2,5-dimethylbenzenesulfonamide
CID 120664269
N-(2-aminoethyl)-N-benzyl-4-methoxy-3-methylbenzenesulfonamide;hydrochloride
CID 120584192
N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide
CID 120713867
N-(3-aminopropyl)-N-benzyl-2-methoxyethanesulfonamide;hydrochloride
CID 120664287
N,N-dibenzyl-4-methoxynaphthalene-1-sulfonamide
CID 2899093

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride (CID 120713836) is N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride is COc1ccc(S(=O)(=O)N(CCCN)Cc2ccccc2)c(C)c1F.Cl.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride?
The InChIKey is NSJXHDPFFHDORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3S.ClH/c1-14-17(10-9-16(24-2)18(14)19)25(22,23)21(12-6-11-20)13-15-7-4-3-5-8-15;/h3-5,7-10H,6,11-13,20H2,1-2H3;1H.
What are the key properties of N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride?
N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride has a molecular weight of 402.92 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120713836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).