N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide

C23H29ClN2O6S — CID 23284834

IUPACN-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCN(CC3COc4ccc(Cl)cc4O3)CC2)cc1OC
InChIInChI=1S/C23H29ClN2O6S/c1-29-20-6-4-19(12-22(20)30-2)33(27,28)25-13-16-7-9-26(10-8-16)14-18-15-31-21-5-3-17(24)11-23(21)32-18/h3-6,11-12,16,18,25H,7-10,13-15H2,1-2H3
InChIKeyXQLJBVSBMYUKPE-UHFFFAOYSA-N
MW497.01 g/mol
LogP3.19
Rot. Bonds8

About N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide

N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 23284834) has the molecular formula C23H29ClN2O6S and a molecular weight of 497.01 g/mol. Its IUPAC name is N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID23284834
Molecular FormulaC23H29ClN2O6S
Molecular Weight497.01 g/mol
Exact Mass496.14
IUPAC NameN-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCN(CC3COc4ccc(Cl)cc4O3)CC2)cc1OC
InChIInChI=1S/C23H29ClN2O6S/c1-29-20-6-4-19(12-22(20)30-2)33(27,28)25-13-16-7-9-26(10-8-16)14-18-15-31-21-5-3-17(24)11-23(21)32-18/h3-6,11-12,16,18,25H,7-10,13-15H2,1-2H3
InChIKeyXQLJBVSBMYUKPE-UHFFFAOYSA-N
XLogP3.19
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23284832
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565
3,4-dimethoxy-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887427
N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide
CID 54463305
N-(cycloheptylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 3739924
3,4-dimethoxy-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203510
N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
CID 54180480
3-(azepane-1-carbonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 100577143
3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 60857328
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 100578461
N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide
CID 21220987
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 16888199

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide (CID 23284834) is N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCN(CC3COc4ccc(Cl)cc4O3)CC2)cc1OC.
What is the InChIKey of N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is XQLJBVSBMYUKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O6S/c1-29-20-6-4-19(12-22(20)30-2)33(27,28)25-13-16-7-9-26(10-8-16)14-18-15-31-21-5-3-17(24)11-23(21)32-18/h3-6,11-12,16,18,25H,7-10,13-15H2,1-2H3.
What are the key properties of N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 497.01 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 23284834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).