N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide

C21H27F2N3O3S — CID 56654804

IUPACN-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC(F)F)cc1N1CCN(C)CC1
InChIInChI=1S/C21H27F2N3O3S/c1-4-16-6-7-17(14-19(16)26-11-9-25(3)10-12-26)30(27,28)24-18-13-15(2)5-8-20(18)29-21(22)23/h5-8,13-14,21,24H,4,9-12H2,1-3H3
InChIKeyGVDWEEYWBUOLGC-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.71
Rot. Bonds7

About N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide

N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide (PubChem CID 56654804) has the molecular formula C21H27F2N3O3S and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide
PubChem CID56654804
Molecular FormulaC21H27F2N3O3S
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC NameN-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC(F)F)cc1N1CCN(C)CC1
InChIInChI=1S/C21H27F2N3O3S/c1-4-16-6-7-17(14-19(16)26-11-9-25(3)10-12-26)30(27,28)24-18-13-15(2)5-8-20(18)29-21(22)23/h5-8,13-14,21,24H,4,9-12H2,1-3H3
InChIKeyGVDWEEYWBUOLGC-UHFFFAOYSA-N
XLogP3.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethylbenzenesulfonamide
CID 19684057
N-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide
CID 56650021
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride
CID 141402553
N-[2-(difluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 56654456
N-[2-(difluoromethoxy)-5-methylphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 19684084
3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 9030810
3-chloro-N-(2-chloro-4-methylphenyl)-4-(difluoromethoxy)benzenesulfonamide
CID 39824744
N-[2-(difluoromethoxy)-5-methylphenyl]thiophene-2-sulfonamide
CID 19684078
butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate
CID 86675738
N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
CID 66745265
2,4,5-trichloro-N-[2-(difluoromethoxy)-5-methylphenyl]benzenesulfonamide
CID 19684098
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide (CID 56654804) is N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC(F)F)cc1N1CCN(C)CC1.
What is the InChIKey of N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is GVDWEEYWBUOLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3S/c1-4-16-6-7-17(14-19(16)26-11-9-25(3)10-12-26)30(27,28)24-18-13-15(2)5-8-20(18)29-21(22)23/h5-8,13-14,21,24H,4,9-12H2,1-3H3.
What are the key properties of N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 439.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 56654804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).