N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide

C19H23FN4O4S — CID 11662561

IUPACN-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc(F)c(C)c2)c(OCCNS(C)(=O)=O)c1
InChIInChI=1S/C19H23FN4O4S/c1-12-9-14(5-6-16(12)20)19(25)23-11-15-4-3-13(18(21)22)10-17(15)28-8-7-24-29(2,26)27/h3-6,9-10,24H,7-8,11H2,1-2H3,(H3,21,22)(H,23,25)
InChIKeyQOVMLCOETKGJKI-UHFFFAOYSA-N
MW422.48 g/mol
LogP1.28
Rot. Bonds9

About N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide

N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide (PubChem CID 11662561) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide
PubChem CID11662561
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC NameN-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc(F)c(C)c2)c(OCCNS(C)(=O)=O)c1
InChIInChI=1S/C19H23FN4O4S/c1-12-9-14(5-6-16(12)20)19(25)23-11-15-4-3-13(18(21)22)10-17(15)28-8-7-24-29(2,26)27/h3-6,9-10,24H,7-8,11H2,1-2H3,(H3,21,22)(H,23,25)
InChIKeyQOVMLCOETKGJKI-UHFFFAOYSA-N
XLogP1.28
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-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

N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
CID 143196880
N-[2-(2-aminophenoxy)ethyl]-4-fluoro-3-methylbenzamide
CID 63209631
(8S)-N-[(4-carbamimidoyl-2-methylphenyl)methyl]-12-(2,4-difluorophenyl)tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 135219098
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-methylbenzamide
CID 78995301
3-fluoro-4-[(propylsulfamoylamino)methyl]benzenecarboximidamide
CID 114813290
N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547
ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate
CID 114467365
(2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 87937032
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 69290122
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927

Frequently Asked Questions

What is the IUPAC name of N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide (CID 11662561) is N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2ccc(F)c(C)c2)c(OCCNS(C)(=O)=O)c1.
What is the InChIKey of N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide?
The InChIKey is QOVMLCOETKGJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-12-9-14(5-6-16(12)20)19(25)23-11-15-4-3-13(18(21)22)10-17(15)28-8-7-24-29(2,26)27/h3-6,9-10,24H,7-8,11H2,1-2H3,(H3,21,22)(H,23,25).
What are the key properties of N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide?
N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide has a molecular weight of 422.48 g/mol, XLogP of 1.28, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 11662561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).