N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide

C21H23BrCl2N2O4S — CID 54463305

IUPACN-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCN(C[C@H]2COc3ccc(Br)cc3O2)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C21H23BrCl2N2O4S/c22-15-4-5-18-19(10-15)30-16(13-29-18)12-26-8-6-14(7-9-26)11-25-31(27,28)20-3-1-2-17(23)21(20)24/h1-5,10,14,16,25H,6-9,11-13H2/t16-/m0/s1
InChIKeyXDCSZGVPWBEZSI-INIZCTEOSA-N
MW550.30 g/mol
LogP4.59
Rot. Bonds6

About N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide

N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide (PubChem CID 54463305) has the molecular formula C21H23BrCl2N2O4S and a molecular weight of 550.30 g/mol. Its IUPAC name is N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide
PubChem CID54463305
Molecular FormulaC21H23BrCl2N2O4S
Molecular Weight550.30 g/mol
Exact Mass547.99
IUPAC NameN-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCN(C[C@H]2COc3ccc(Br)cc3O2)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C21H23BrCl2N2O4S/c22-15-4-5-18-19(10-15)30-16(13-29-18)12-26-8-6-14(7-9-26)11-25-31(27,28)20-3-1-2-17(23)21(20)24/h1-5,10,14,16,25H,6-9,11-13H2/t16-/m0/s1
InChIKeyXDCSZGVPWBEZSI-INIZCTEOSA-N
XLogP4.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.30
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide with MolForge

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Related Compounds

[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine
CID 54221636
N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23284832
N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 23284834
2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 123756541
N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine
CID 54401525
N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
CID 54180480
4-bromo-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 46406690
N-[[1-[[(2S)-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-2-yl]methyl]piperidin-4-yl]methyl]pyridine-3-sulfonamide
CID 20647073
N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 131933195
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
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide
CID 134040418
2-chloro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16887922

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide?
The IUPAC name of N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide (CID 54463305) is N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide is O=S(=O)(NCC1CCN(C[C@H]2COc3ccc(Br)cc3O2)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide?
The InChIKey is XDCSZGVPWBEZSI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23BrCl2N2O4S/c22-15-4-5-18-19(10-15)30-16(13-29-18)12-26-8-6-14(7-9-26)11-25-31(27,28)20-3-1-2-17(23)21(20)24/h1-5,10,14,16,25H,6-9,11-13H2/t16-/m0/s1.
What are the key properties of N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide?
N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 550.30 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 54463305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).