3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide

C25H27F4N3O5S2 — CID 142040386

IUPAC3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
SMILESCC(C)(CF)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3c(NS(=O)(=O)CCCC(F)(F)F)cccc23)cc1
InChIInChI=1S/C25H27F4N3O5S2/c1-24(2,16-26)23(33)30-17-10-12-18(13-11-17)31-39(36,37)22-9-4-6-19-20(22)7-3-8-21(19)32-38(34,35)15-5-14-25(27,28)29/h3-4,6-13,31-32H,5,14-16H2,1-2H3,(H,30,33)
InChIKeyRUICGUORYZXCFV-UHFFFAOYSA-N
MW589.63 g/mol
LogP5.66
Rot. Bonds11

About 3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide

3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide (PubChem CID 142040386) has the molecular formula C25H27F4N3O5S2 and a molecular weight of 589.63 g/mol. Its IUPAC name is 3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide.

Molecular Properties

Compound Name3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
PubChem CID142040386
Molecular FormulaC25H27F4N3O5S2
Molecular Weight589.63 g/mol
Exact Mass589.13
IUPAC Name3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
SMILESCC(C)(CF)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3c(NS(=O)(=O)CCCC(F)(F)F)cccc23)cc1
InChIInChI=1S/C25H27F4N3O5S2/c1-24(2,16-26)23(33)30-17-10-12-18(13-11-17)31-39(36,37)22-9-4-6-19-20(22)7-3-8-21(19)32-38(34,35)15-5-14-25(27,28)29/h3-4,6-13,31-32H,5,14-16H2,1-2H3,(H,30,33)
InChIKeyRUICGUORYZXCFV-UHFFFAOYSA-N
XLogP5.66
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[4-[[5-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 10141380
3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 11396239
3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
CID 142040416
5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid
CID 11155424
N-[4-[[5-(4-ethylpiperazin-1-yl)naphthalen-1-yl]sulfonylamino]phenyl]-3-hydroxy-2,2-dimethylpropanamide
CID 142040366
2-(4,4,4-trifluorobutylsulfonylamino)benzenesulfonyl fluoride
CID 116814342
2-(2-methoxyethoxy)ethyl N-[5-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfamoyl]naphthalen-1-yl]carbamate
CID 142040330
2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
CID 142040370
pyridin-4-ylmethyl N-[5-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfamoyl]naphthalen-1-yl]carbamate
CID 15523590
3-hydroxy-N-[4-[[4-[1-(1-hydroxyethyl)piperidin-4-yl]naphthalen-1-yl]sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 142040395
4,4,4-trifluoro-N-[4-(1-hydroxyethyl)phenyl]butane-1-sulfonamide
CID 83059273
N-[4-[(2-aminophenyl)sulfonylamino]phenyl]-3-chloro-2,2-dimethylpropanamide
CID 142036795

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide?
The IUPAC name of 3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide (CID 142040386) is 3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide.
What is the SMILES notation for 3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide?
The canonical SMILES for 3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide is CC(C)(CF)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3c(NS(=O)(=O)CCCC(F)(F)F)cccc23)cc1.
What is the InChIKey of 3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide?
The InChIKey is RUICGUORYZXCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O5S2/c1-24(2,16-26)23(33)30-17-10-12-18(13-11-17)31-39(36,37)22-9-4-6-19-20(22)7-3-8-21(19)32-38(34,35)15-5-14-25(27,28)29/h3-4,6-13,31-32H,5,14-16H2,1-2H3,(H,30,33).
What are the key properties of 3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide?
3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide has a molecular weight of 589.63 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide is sourced from PubChem (CID 142040386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).