4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide

C16H16BrF2NO4S — CID 30329611

IUPAC4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide
SMILESCOc1cc(CN(C)S(=O)(=O)c2ccc(Br)cc2)ccc1OC(F)F
InChIInChI=1S/C16H16BrF2NO4S/c1-20(25(21,22)13-6-4-12(17)5-7-13)10-11-3-8-14(24-16(18)19)15(9-11)23-2/h3-9,16H,10H2,1-2H3
InChIKeyFTWXADHGGXXHDT-UHFFFAOYSA-N
MW436.27 g/mol
LogP3.88
Rot. Bonds7

About 4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide

4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide (PubChem CID 30329611) has the molecular formula C16H16BrF2NO4S and a molecular weight of 436.27 g/mol. Its IUPAC name is 4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide
PubChem CID30329611
Molecular FormulaC16H16BrF2NO4S
Molecular Weight436.27 g/mol
Exact Mass435.00
IUPAC Name4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide
SMILESCOc1cc(CN(C)S(=O)(=O)c2ccc(Br)cc2)ccc1OC(F)F
InChIInChI=1S/C16H16BrF2NO4S/c1-20(25(21,22)13-6-4-12(17)5-7-13)10-11-3-8-14(24-16(18)19)15(9-11)23-2/h3-9,16H,10H2,1-2H3
InChIKeyFTWXADHGGXXHDT-UHFFFAOYSA-N
XLogP3.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534310
N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
CID 37497105
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-phenoxybenzenesulfonamide
CID 38019730
methyl 4-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]sulfamoyl]benzoate
CID 26540361
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-N,N-diethylbenzenesulfonamide
CID 24541366
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 7922950
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
2-(4-bromophenyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 9261428
1-acetyl-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N,2-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 55627848
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 7510031
N-(4-bromophenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]propanamide
CID 55628132
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 30329404

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide (CID 30329611) is 4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide is COc1cc(CN(C)S(=O)(=O)c2ccc(Br)cc2)ccc1OC(F)F.
What is the InChIKey of 4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is FTWXADHGGXXHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO4S/c1-20(25(21,22)13-6-4-12(17)5-7-13)10-11-3-8-14(24-16(18)19)15(9-11)23-2/h3-9,16H,10H2,1-2H3.
What are the key properties of 4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide?
4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 436.27 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 30329611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).