N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide

C17H18FNO3S — CID 166443335

IUPACN-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO3S/c1-13-3-9-16(10-4-13)23(21,22)19(2)12-11-17(20)14-5-7-15(18)8-6-14/h3-10H,11-12H2,1-2H3
InChIKeyHHPSTLCSHMPIAZ-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.03
Rot. Bonds6

About N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide

N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 166443335) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide
PubChem CID166443335
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC NameN-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO3S/c1-13-3-9-16(10-4-13)23(21,22)19(2)12-11-17(20)14-5-7-15(18)8-6-14/h3-10H,11-12H2,1-2H3
InChIKeyHHPSTLCSHMPIAZ-UHFFFAOYSA-N
XLogP3.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ST009212
CID 567241
4-acetyl-N,N-dimethylbenzene-1-sulfonamide
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1-(4-(Methylsulfonyl)phenyl)-3-(piperidin-1-yl)propan-1-one
CID 214232
4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 7528622
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
CID 9463969
3-(Dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride
CID 20788690
2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
CID 42627927
2-Benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-5-one
CID 42628499
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide
CID 155518968
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide
CID 155527580
4-[2-[(3-Oxo-3-phenylpropyl)amino]ethyl]benzenesulfonamide
CID 163360684

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide (CID 166443335) is N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is HHPSTLCSHMPIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-13-3-9-16(10-4-13)23(21,22)19(2)12-11-17(20)14-5-7-15(18)8-6-14/h3-10H,11-12H2,1-2H3.
What are the key properties of N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide?
N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 335.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 166443335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).