4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide

C16H18F2N2O6S2 — CID 56578966

IUPAC4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide
SMILESCOc1cc(CNc2ccc(S(N)(=O)=O)cc2S(C)(=O)=O)ccc1OC(F)F
InChIInChI=1S/C16H18F2N2O6S2/c1-25-14-7-10(3-6-13(14)26-16(17)18)9-20-12-5-4-11(28(19,23)24)8-15(12)27(2,21)22/h3-8,16,20H,9H2,1-2H3,(H2,19,23,24)
InChIKeyPRMSHPHOUSXGHC-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.96
Rot. Bonds8

About 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide

4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide (PubChem CID 56578966) has the molecular formula C16H18F2N2O6S2 and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide
PubChem CID56578966
Molecular FormulaC16H18F2N2O6S2
Molecular Weight436.46 g/mol
Exact Mass436.06
IUPAC Name4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide
SMILESCOc1cc(CNc2ccc(S(N)(=O)=O)cc2S(C)(=O)=O)ccc1OC(F)F
InChIInChI=1S/C16H18F2N2O6S2/c1-25-14-7-10(3-6-13(14)26-16(17)18)9-20-12-5-4-11(28(19,23)24)8-15(12)27(2,21)22/h3-8,16,20H,9H2,1-2H3,(H2,19,23,24)
InChIKeyPRMSHPHOUSXGHC-UHFFFAOYSA-N
XLogP1.96
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-N,N-diethylbenzenesulfonamide
CID 24541366
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 60760640
2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol
CID 24541383
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydroindole-5-sulfonamide
CID 17414801
3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide
CID 172535686
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfamoyl]-1-methylpyrrole-2-carboxamide
CID 55564863
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline
CID 75518942
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-pyrrolidin-1-ylsulfonylaniline
CID 24674203
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline
CID 78882962
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide
CID 39624112
(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-phenylethenesulfonamide
CID 9189230
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide (CID 56578966) is 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide is COc1cc(CNc2ccc(S(N)(=O)=O)cc2S(C)(=O)=O)ccc1OC(F)F.
What is the InChIKey of 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is PRMSHPHOUSXGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O6S2/c1-25-14-7-10(3-6-13(14)26-16(17)18)9-20-12-5-4-11(28(19,23)24)8-15(12)27(2,21)22/h3-8,16,20H,9H2,1-2H3,(H2,19,23,24).
What are the key properties of 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide?
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 436.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 56578966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).