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

C20H25F2N3O3S — CID 56650021

IUPACN-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide
SMILESCc1ccc(OC(F)F)c(NS(=O)(=O)c2ccc(C)c(N3CCN[C@H](C)C3)c2)c1
InChIInChI=1S/C20H25F2N3O3S/c1-13-4-7-19(28-20(21)22)17(10-13)24-29(26,27)16-6-5-14(2)18(11-16)25-9-8-23-15(3)12-25/h4-7,10-11,15,20,23-24H,8-9,12H2,1-3H3/t15-/m1/s1
InChIKeyLWBSXYWUZJTLHS-OAHLLOKOSA-N
MW425.50 g/mol
LogP3.50
Rot. Bonds6

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

N-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide (PubChem CID 56650021) has the molecular formula C20H25F2N3O3S and a molecular weight of 425.50 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide
PubChem CID56650021
Molecular FormulaC20H25F2N3O3S
Molecular Weight425.50 g/mol
Exact Mass425.16
IUPAC NameN-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide
SMILESCc1ccc(OC(F)F)c(NS(=O)(=O)c2ccc(C)c(N3CCN[C@H](C)C3)c2)c1
InChIInChI=1S/C20H25F2N3O3S/c1-13-4-7-19(28-20(21)22)17(10-13)24-29(26,27)16-6-5-14(2)18(11-16)25-9-8-23-15(3)12-25/h4-7,10-11,15,20,23-24H,8-9,12H2,1-3H3/t15-/m1/s1
InChIKeyLWBSXYWUZJTLHS-OAHLLOKOSA-N
XLogP3.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 56654804
N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethylbenzenesulfonamide
CID 19684057
N-[2-(difluoromethoxy)-5-methylphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 19684084
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride
CID 141402553
3-chloro-N-(2-chloro-4-methylphenyl)-4-(difluoromethoxy)benzenesulfonamide
CID 39824744
2,4,5-trichloro-N-[2-(difluoromethoxy)-5-methylphenyl]benzenesulfonamide
CID 19684098
N-[2-(difluoromethoxy)-5-methylphenyl]thiophene-2-sulfonamide
CID 19684078
N-[2-(difluoromethoxy)phenyl]-3-piperazin-1-ylbenzenesulfonamide
CID 56654455
3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 66477775
N-[2-methyl-6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 87553387
4-bromo-N-[2-(difluoromethoxy)phenyl]-3-methylbenzenesulfonamide
CID 8504785
3-fluoro-4-methoxy-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 39825262

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide?
The IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide (CID 56650021) is N-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide is Cc1ccc(OC(F)F)c(NS(=O)(=O)c2ccc(C)c(N3CCN[C@H](C)C3)c2)c1.
What is the InChIKey of N-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide?
The InChIKey is LWBSXYWUZJTLHS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25F2N3O3S/c1-13-4-7-19(28-20(21)22)17(10-13)24-29(26,27)16-6-5-14(2)18(11-16)25-9-8-23-15(3)12-25/h4-7,10-11,15,20,23-24H,8-9,12H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide?
N-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide has a molecular weight of 425.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-5-methylphenyl]-4-methyl-3-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 56650021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).