N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide

C20H15Cl3FN3O3S — CID 90088421

IUPACN-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide
SMILESNCc1ccc(NC(=O)c2c(F)cccc2Cl)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H15Cl3FN3O3S/c21-12-6-13(22)8-15(7-12)31(29,30)27-18-9-14(5-4-11(18)10-25)26-20(28)19-16(23)2-1-3-17(19)24/h1-9,27H,10,25H2,(H,26,28)
InChIKeyWFXLWAGSJHZEEG-UHFFFAOYSA-N
MW502.78 g/mol
LogP5.30
Rot. Bonds6

About N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide

N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide (PubChem CID 90088421) has the molecular formula C20H15Cl3FN3O3S and a molecular weight of 502.78 g/mol. Its IUPAC name is N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide
PubChem CID90088421
Molecular FormulaC20H15Cl3FN3O3S
Molecular Weight502.78 g/mol
Exact Mass500.99
IUPAC NameN-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide
SMILESNCc1ccc(NC(=O)c2c(F)cccc2Cl)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H15Cl3FN3O3S/c21-12-6-13(22)8-15(7-12)31(29,30)27-18-9-14(5-4-11(18)10-25)26-20(28)19-16(23)2-1-3-17(19)24/h1-9,27H,10,25H2,(H,26,28)
InChIKeyWFXLWAGSJHZEEG-UHFFFAOYSA-N
XLogP5.30
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate
CID 90088546
2-chloro-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-6-fluorobenzamide
CID 36717455
N-[4-(aminomethyl)phenyl]-2-chloro-6-fluorobenzamide
CID 28754405
2-chloro-6-fluoro-N-[3-(methanesulfonamido)-4-methylphenyl]benzamide
CID 2811607
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744
2,6-dichloro-N-(3,4-difluorophenyl)benzamide
CID 4128288
2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 36887209
N-[3-(bromomethyl)phenyl]-2-chloro-6-fluorobenzamide
CID 114307297
2-chloro-6-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64793467
2-chloro-6-fluoro-N-pyridin-4-ylbenzamide
CID 25236808
4-[[2-chloro-6-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 12017243
3-[(2-chloro-6-fluorobenzoyl)amino]benzoyl chloride
CID 23150024

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide?
The IUPAC name of N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide (CID 90088421) is N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide.
What is the SMILES notation for N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide is NCc1ccc(NC(=O)c2c(F)cccc2Cl)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide?
The InChIKey is WFXLWAGSJHZEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3FN3O3S/c21-12-6-13(22)8-15(7-12)31(29,30)27-18-9-14(5-4-11(18)10-25)26-20(28)19-16(23)2-1-3-17(19)24/h1-9,27H,10,25H2,(H,26,28).
What are the key properties of N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide?
N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide has a molecular weight of 502.78 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 90088421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).