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

C25H24FN3O3S — CID 142040416

IUPAC3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
SMILESCC(C)(CF)C(=O)Nc1ccc(NS(=O)(=O)c2ccc(-c3ccc[nH]3)c3ccccc23)cc1
InChIInChI=1S/C25H24FN3O3S/c1-25(2,16-26)24(30)28-17-9-11-18(12-10-17)29-33(31,32)23-14-13-20(22-8-5-15-27-22)19-6-3-4-7-21(19)23/h3-15,27,29H,16H2,1-2H3,(H,28,30)
InChIKeySQQKCZRVLKNESH-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.57
Rot. Bonds7

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

3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide (PubChem CID 142040416) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide.

Molecular Properties

Compound Name3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
PubChem CID142040416
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
SMILESCC(C)(CF)C(=O)Nc1ccc(NS(=O)(=O)c2ccc(-c3ccc[nH]3)c3ccccc23)cc1
InChIInChI=1S/C25H24FN3O3S/c1-25(2,16-26)24(30)28-17-9-11-18(12-10-17)29-33(31,32)23-14-13-20(22-8-5-15-27-22)19-6-3-4-7-21(19)23/h3-15,27,29H,16H2,1-2H3,(H,28,30)
InChIKeySQQKCZRVLKNESH-UHFFFAOYSA-N
XLogP5.57
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[4-[[5-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 10141380
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3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 11396239
5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid
CID 11155424
3-hydroxy-N-[4-[[4-[1-(1-hydroxyethyl)piperidin-4-yl]naphthalen-1-yl]sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 142040395
N-[4-[(2-aminophenyl)sulfonylamino]phenyl]-3-chloro-2,2-dimethylpropanamide
CID 142036795
N-[4-[[5-(dibenzylamino)naphthalen-1-yl]sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 59900306
N-[4-[[5-(4-ethylpiperazin-1-yl)naphthalen-1-yl]sulfonylamino]phenyl]-3-hydroxy-2,2-dimethylpropanamide
CID 142040366
2,2-dimethyl-N-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propanamide
CID 35185568
2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide
CID 142026367
N-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-methylpropanamide
CID 26965668
1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 72544237

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide?
The IUPAC name of 3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide (CID 142040416) is 3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide.
What is the SMILES notation for 3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide?
The canonical SMILES for 3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide is CC(C)(CF)C(=O)Nc1ccc(NS(=O)(=O)c2ccc(-c3ccc[nH]3)c3ccccc23)cc1.
What is the InChIKey of 3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide?
The InChIKey is SQQKCZRVLKNESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-25(2,16-26)24(30)28-17-9-11-18(12-10-17)29-33(31,32)23-14-13-20(22-8-5-15-27-22)19-6-3-4-7-21(19)23/h3-15,27,29H,16H2,1-2H3,(H,28,30).
What are the key properties of 3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide?
3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide has a molecular weight of 465.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide is sourced from PubChem (CID 142040416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).