N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide

C12H15BrF3NO2S — CID 82901958

IUPACN-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCN(Cc1ccc(Br)cc1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H15BrF3NO2S/c1-17(9-10-3-5-11(13)6-4-10)20(18,19)8-2-7-12(14,15)16/h3-6H,2,7-9H2,1H3
InChIKeyOPYZOKNYSNLPRT-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.55
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide

N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (PubChem CID 82901958) has the molecular formula C12H15BrF3NO2S and a molecular weight of 374.22 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
PubChem CID82901958
Molecular FormulaC12H15BrF3NO2S
Molecular Weight374.22 g/mol
Exact Mass373.00
IUPAC NameN-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCN(Cc1ccc(Br)cc1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H15BrF3NO2S/c1-17(9-10-3-5-11(13)6-4-10)20(18,19)8-2-7-12(14,15)16/h3-6H,2,7-9H2,1H3
InChIKeyOPYZOKNYSNLPRT-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Bromophenyl)-3-methylsulfonyl-1,3-thiazolidine
CID 5199339
2-[(4-Bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53245344
N-[(4-bromophenyl)methyl]-2-[2-(dimethylamino)ethyl-methylamino]ethanesulfonamide
CID 76310307
2-(4-Bromobenzyl)isothiazolidine 1,1-dioxide
CID 47176171
4-(4-Bromobenzyl)thiomorpholine 1,1-dioxide
CID 52325468
N-[(4-bromophenyl)methyl]-N-methylmethanesulfonamide
CID 60681431
2-[(2-Bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240189
N-[(4-bromophenyl)methyl]-2-(dimethylamino)ethanesulfonamide
CID 76328428
N-[(4-bromophenyl)methyl]-N-prop-2-ynylmethanesulfonamide
CID 155560227
(R)-N-((S)-1-(4-Bromophenyl)-2,2,2-trifluoroethyl)-2-methylpropane-2-sulfinamide
CID 86691229
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 89713197
(3S,6R)-2-[(4-bromo-2,5-difluoro-phenyl)methyl]-3-methyl-6-phenyl-thiazinane 1,1-dioxide
CID 118222984

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (CID 82901958) is N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is CN(Cc1ccc(Br)cc1)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The InChIKey is OPYZOKNYSNLPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2S/c1-17(9-10-3-5-11(13)6-4-10)20(18,19)8-2-7-12(14,15)16/h3-6H,2,7-9H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide has a molecular weight of 374.22 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 82901958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).