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

C22H24ClF3N2O4S — CID 23284832

IUPACN-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(CC2COc3ccc(Cl)cc3O2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24ClF3N2O4S/c23-17-3-6-20-21(11-17)32-18(14-31-20)13-28-9-7-15(8-10-28)12-27-33(29,30)19-4-1-16(2-5-19)22(24,25)26/h1-6,11,15,18,27H,7-10,12-14H2
InChIKeySEWGKNUDHQNHGM-UHFFFAOYSA-N
MW504.96 g/mol
LogP4.19
Rot. Bonds6

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

N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 23284832) has the molecular formula C22H24ClF3N2O4S and a molecular weight of 504.96 g/mol. Its IUPAC name is N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID23284832
Molecular FormulaC22H24ClF3N2O4S
Molecular Weight504.96 g/mol
Exact Mass504.11
IUPAC NameN-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(CC2COc3ccc(Cl)cc3O2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24ClF3N2O4S/c23-17-3-6-20-21(11-17)32-18(14-31-20)13-28-9-7-15(8-10-28)12-27-33(29,30)19-4-1-16(2-5-19)22(24,25)26/h1-6,11,15,18,27H,7-10,12-14H2
InChIKeySEWGKNUDHQNHGM-UHFFFAOYSA-N
XLogP4.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.96
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 23284834
N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide
CID 54463305
N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
CID 54180480
1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine
CID 23284857
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-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-(6-pyrrol-1-yl-3-pyridinyl)acetamide
CID 139805131
6-chloro-2-[(sulfamoylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 78107340
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 6976625
N-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 157267922
N-[[1-[[(2S)-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-2-yl]methyl]piperidin-4-yl]methyl]pyridine-3-sulfonamide
CID 20647073
6-chloro-N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 14048988
4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 152770738

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]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 23284832) is N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CCN(CC2COc3ccc(Cl)cc3O2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SEWGKNUDHQNHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O4S/c23-17-3-6-20-21(11-17)32-18(14-31-20)13-28-9-7-15(8-10-28)12-27-33(29,30)19-4-1-16(2-5-19)22(24,25)26/h1-6,11,15,18,27H,7-10,12-14H2.
What are the key properties of N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 504.96 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23284832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).