N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide

C20H25BrN2O5S — CID 43044118

IUPACN-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NCC2CN(Cc3ccccc3)CCO2)cc1OC
InChIInChI=1S/C20H25BrN2O5S/c1-26-18-10-17(21)20(11-19(18)27-2)29(24,25)22-12-16-14-23(8-9-28-16)13-15-6-4-3-5-7-15/h3-7,10-11,16,22H,8-9,12-14H2,1-2H3
InChIKeyHDTVWARXKIFHOJ-UHFFFAOYSA-N
MW485.40 g/mol
LogP2.65
Rot. Bonds8

About N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide

N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide (PubChem CID 43044118) has the molecular formula C20H25BrN2O5S and a molecular weight of 485.40 g/mol. Its IUPAC name is N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
PubChem CID43044118
Molecular FormulaC20H25BrN2O5S
Molecular Weight485.40 g/mol
Exact Mass484.07
IUPAC NameN-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NCC2CN(Cc3ccccc3)CCO2)cc1OC
InChIInChI=1S/C20H25BrN2O5S/c1-26-18-10-17(21)20(11-19(18)27-2)29(24,25)22-12-16-14-23(8-9-28-16)13-15-6-4-3-5-7-15/h3-7,10-11,16,22H,8-9,12-14H2,1-2H3
InChIKeyHDTVWARXKIFHOJ-UHFFFAOYSA-N
XLogP2.65
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-benzylmorpholin-2-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 18144535
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 33487347
N-[(4-benzylmorpholin-2-yl)methyl]-4-propylbenzenesulfonamide
CID 18144537
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968
1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine
CID 27658453
1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(2-methoxyphenyl)urea
CID 51579370
N-[(4-benzylmorpholin-2-yl)methyl]-3,4-dihydronaphthalene-2-sulfonamide
CID 18156495
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 27809533
N-[(4-benzylmorpholin-2-yl)methyl]-2-chloro-1,3-benzothiazole-6-sulfonamide
CID 71850796
N-[(4-benzylmorpholin-2-yl)methyl]-3,5-dimethoxybenzamide
CID 17480503
1-(4-benzylmorpholin-2-yl)-N-iodomethanamine
CID 163437962
1-[(2R)-4-benzylmorpholin-2-yl]-N-[(2-methoxynaphthalen-1-yl)methyl]methanamine
CID 9452844

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide (CID 43044118) is N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)NCC2CN(Cc3ccccc3)CCO2)cc1OC.
What is the InChIKey of N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide?
The InChIKey is HDTVWARXKIFHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O5S/c1-26-18-10-17(21)20(11-19(18)27-2)29(24,25)22-12-16-14-23(8-9-28-16)13-15-6-4-3-5-7-15/h3-7,10-11,16,22H,8-9,12-14H2,1-2H3.
What are the key properties of N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide?
N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide has a molecular weight of 485.40 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 43044118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).