N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide

C20H18F3NO4S — CID 162599035

IUPACN-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC1(Oc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)C=CC=CC1
InChIInChI=1S/C20H18F3NO4S/c1-19(13-3-2-4-14-19)27-16-7-5-15(6-8-16)24-29(25,26)18-11-9-17(10-12-18)28-20(21,22)23/h2-13,24H,14H2,1H3
InChIKeySDJKUWOCSVFOHM-UHFFFAOYSA-N
MW425.43 g/mol
LogP5.04
Rot. Bonds6

About N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 162599035) has the molecular formula C20H18F3NO4S and a molecular weight of 425.43 g/mol. Its IUPAC name is N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID162599035
Molecular FormulaC20H18F3NO4S
Molecular Weight425.43 g/mol
Exact Mass425.09
IUPAC NameN-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC1(Oc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)C=CC=CC1
InChIInChI=1S/C20H18F3NO4S/c1-19(13-3-2-4-14-19)27-16-7-5-15(6-8-16)24-29(25,26)18-11-9-17(10-12-18)28-20(21,22)23/h2-13,24H,14H2,1H3
InChIKeySDJKUWOCSVFOHM-UHFFFAOYSA-N
XLogP5.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
4-acetyl-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 2108389
N-[4-(hydroxymethyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3675528
N-(3,4-dimethoxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3863930
N-(6-methoxy-3-pyridinyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 40664381
N-[4-(trifluoromethoxy)phenyl]propane-2-sulfonamide
CID 62999818
N-(2-methoxypyrimidin-5-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71799812
N-[(2S)-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide
CID 67419836
(2S)-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 41153856
N-(3-chloro-4-methoxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8523422
N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90557396
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90595606

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 162599035) is N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide is CC1(Oc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)C=CC=CC1.
What is the InChIKey of N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SDJKUWOCSVFOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4S/c1-19(13-3-2-4-14-19)27-16-7-5-15(6-8-16)24-29(25,26)18-11-9-17(10-12-18)28-20(21,22)23/h2-13,24H,14H2,1H3.
What are the key properties of N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 425.43 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 162599035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).