N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide

C22H23ClF2N6O4S — CID 126508546

IUPACN-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide
SMILESO=S(=O)(N1CCN(C2COC2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1cccc(Cl)c1
InChIInChI=1S/C22H23ClF2N6O4S/c23-16-2-1-3-18(10-16)31(36(32,33)30-8-6-29(7-9-30)19-13-34-14-19)12-17-5-4-15(11-26-17)21-27-28-22(35-21)20(24)25/h1-5,10-11,19-20H,6-9,12-14H2
InChIKeyDGAYBKWHMIEHAO-UHFFFAOYSA-N
MW540.98 g/mol
LogP2.99
Rot. Bonds8

About N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide

N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide (PubChem CID 126508546) has the molecular formula C22H23ClF2N6O4S and a molecular weight of 540.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide
PubChem CID126508546
Molecular FormulaC22H23ClF2N6O4S
Molecular Weight540.98 g/mol
Exact Mass540.12
IUPAC NameN-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide
SMILESO=S(=O)(N1CCN(C2COC2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1cccc(Cl)c1
InChIInChI=1S/C22H23ClF2N6O4S/c23-16-2-1-3-18(10-16)31(36(32,33)30-8-6-29(7-9-30)19-13-34-14-19)12-17-5-4-15(11-26-17)21-27-28-22(35-21)20(24)25/h1-5,10-11,19-20H,6-9,12-14H2
InChIKeyDGAYBKWHMIEHAO-UHFFFAOYSA-N
XLogP2.99
TPSA104.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.98
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(oxetan-3-yl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-sulfonamide
CID 168293360
US10464911, Example 54
CID 126506958
US10464911, Example 71
CID 126507175
US10464911, Example 35
CID 126507200
US10464911, Example 38
CID 126507754
US10464911, Example 55
CID 126507833
US10464911, Example 69
CID 126507871
US10464911, Example 33
CID 126507917
US10464911, Example 68
CID 126508344
US10464911, Example 76
CID 126508375
US10464911, Example 66
CID 126508476
US10464911, Example 36
CID 126508501

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The IUPAC name of N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide (CID 126508546) is N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide is O=S(=O)(N1CCN(C2COC2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The InChIKey is DGAYBKWHMIEHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N6O4S/c23-16-2-1-3-18(10-16)31(36(32,33)30-8-6-29(7-9-30)19-13-34-14-19)12-17-5-4-15(11-26-17)21-27-28-22(35-21)20(24)25/h1-5,10-11,19-20H,6-9,12-14H2.
What are the key properties of N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide?
N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide has a molecular weight of 540.98 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-(oxetan-3-yl)piperazine-1-sulfonamide is sourced from PubChem (CID 126508546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).