N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide

C47H54F5N5O7S — CID 160550835

IUPACN-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCNC(=O)c1ccc(C)cc1F.CNC(=O)c1ccc(C)cc1F.CNS(=O)(=O)c1ccc(C)cc1F.Cc1ccc(C(=O)NC2CC2)c(F)c1.Cc1ccc(C(=O)NCCO)c(F)c1
InChIInChI=1S/C11H12FNO.C10H12FNO2.2C9H10FNO.C8H10FNO2S/c1-7-2-5-9(10(12)6-7)11(14)13-8-3-4-8;1-7-2-3-8(9(11)6-7)10(14)12-4-5-13;2*1-6-3-4-7(8(10)5-6)9(12)11-2;1-6-3-4-8(7(9)5-6)13(11,12)10-2/h2,5-6,8H,3-4H2,1H3,(H,13,14);2-3,6,13H,4-5H2,1H3,(H,12,14);2*3-5H,1-2H3,(H,11,12);3-5,10H,1-2H3
InChIKeyQYAWVIXHUMBRCT-UHFFFAOYSA-N
MW928.03 g/mol
LogP6.91
Rot. Bonds9

About N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide

N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide (PubChem CID 160550835) has the molecular formula C47H54F5N5O7S and a molecular weight of 928.03 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide
PubChem CID160550835
Molecular FormulaC47H54F5N5O7S
Molecular Weight928.03 g/mol
Exact Mass927.37
IUPAC NameN-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCNC(=O)c1ccc(C)cc1F.CNC(=O)c1ccc(C)cc1F.CNS(=O)(=O)c1ccc(C)cc1F.Cc1ccc(C(=O)NC2CC2)c(F)c1.Cc1ccc(C(=O)NCCO)c(F)c1
InChIInChI=1S/C11H12FNO.C10H12FNO2.2C9H10FNO.C8H10FNO2S/c1-7-2-5-9(10(12)6-7)11(14)13-8-3-4-8;1-7-2-3-8(9(11)6-7)10(14)12-4-5-13;2*1-6-3-4-7(8(10)5-6)9(12)11-2;1-6-3-4-8(7(9)5-6)13(11,12)10-2/h2,5-6,8H,3-4H2,1H3,(H,13,14);2-3,6,13H,4-5H2,1H3,(H,12,14);2*3-5H,1-2H3,(H,11,12);3-5,10H,1-2H3
InChIKeyQYAWVIXHUMBRCT-UHFFFAOYSA-N
XLogP6.91
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.03
LogP ≤ 56.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide (CID 160550835) is N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide is CNC(=O)c1ccc(C)cc1F.CNC(=O)c1ccc(C)cc1F.CNS(=O)(=O)c1ccc(C)cc1F.Cc1ccc(C(=O)NC2CC2)c(F)c1.Cc1ccc(C(=O)NCCO)c(F)c1.
What is the InChIKey of N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide?
The InChIKey is QYAWVIXHUMBRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO.C10H12FNO2.2C9H10FNO.C8H10FNO2S/c1-7-2-5-9(10(12)6-7)11(14)13-8-3-4-8;1-7-2-3-8(9(11)6-7)10(14)12-4-5-13;2*1-6-3-4-7(8(10)5-6)9(12)11-2;1-6-3-4-8(7(9)5-6)13(11,12)10-2/h2,5-6,8H,3-4H2,1H3,(H,13,14);2-3,6,13H,4-5H2,1H3,(H,12,14);2*3-5H,1-2H3,(H,11,12);3-5,10H,1-2H3.
What are the key properties of N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide?
N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide has a molecular weight of 928.03 g/mol, XLogP of 6.91, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-fluoro-4-methylbenzamide;bis(2-fluoro-N,4-dimethylbenzamide);2-fluoro-N,4-dimethylbenzenesulfonamide;2-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide is sourced from PubChem (CID 160550835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).