N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide

C22H28FNO6S — CID 15870529

IUPACN-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)CC(CCS(C)(=O)=O)c2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C22H28FNO6S/c1-24(22(25)17-12-19(28-2)21(30-4)20(13-17)29-3)14-16(10-11-31(5,26)27)15-6-8-18(23)9-7-15/h6-9,12-13,16H,10-11,14H2,1-5H3
InChIKeyKWAIIOSCYWCVPV-UHFFFAOYSA-N
MW453.53 g/mol
LogP3.14
Rot. Bonds10

About N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide

N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 15870529) has the molecular formula C22H28FNO6S and a molecular weight of 453.53 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide
PubChem CID15870529
Molecular FormulaC22H28FNO6S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC NameN-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)CC(CCS(C)(=O)=O)c2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C22H28FNO6S/c1-24(22(25)17-12-19(28-2)21(30-4)20(13-17)29-3)14-16(10-11-31(5,26)27)15-6-8-18(23)9-7-15/h6-9,12-13,16H,10-11,14H2,1-5H3
InChIKeyKWAIIOSCYWCVPV-UHFFFAOYSA-N
XLogP3.14
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide
CID 21223820
N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide
CID 18354489
N-[1-(4-fluorophenyl)ethyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 51267088
N-[2-(3,4-dimethylphenyl)-4-hydroxybutyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 18354463
N-(2-aminopropyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 63755028
2-(4-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 79437654
N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223669
N-(3-hydroxybutyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 115673500
2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid
CID 67635838
N-[(2-fluorophenyl)methyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 4780408
N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-2-methoxy-5-(tetrazol-1-yl)benzamide
CID 67588701
3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 143430793

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 15870529) is N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide is COc1cc(C(=O)N(C)CC(CCS(C)(=O)=O)c2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide?
The InChIKey is KWAIIOSCYWCVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO6S/c1-24(22(25)17-12-19(28-2)21(30-4)20(13-17)29-3)14-16(10-11-31(5,26)27)15-6-8-18(23)9-7-15/h6-9,12-13,16H,10-11,14H2,1-5H3.
What are the key properties of N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide?
N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 453.53 g/mol, XLogP of 3.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 15870529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).