N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide

C22H22ClF2N3O2S — CID 67654366

IUPACN-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
SMILESCN(C)c1cc(-c2cc(F)c(F)cc2NS(=O)(=O)c2ccccc2)cc(N(C)C)c1Cl
InChIInChI=1S/C22H22ClF2N3O2S/c1-27(2)20-10-14(11-21(22(20)23)28(3)4)16-12-17(24)18(25)13-19(16)26-31(29,30)15-8-6-5-7-9-15/h5-13,26H,1-4H3
InChIKeyNLESOMOMVQBPHC-UHFFFAOYSA-N
MW465.95 g/mol
LogP5.22
Rot. Bonds6

About N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide

N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide (PubChem CID 67654366) has the molecular formula C22H22ClF2N3O2S and a molecular weight of 465.95 g/mol. Its IUPAC name is N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
PubChem CID67654366
Molecular FormulaC22H22ClF2N3O2S
Molecular Weight465.95 g/mol
Exact Mass465.11
IUPAC NameN-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
SMILESCN(C)c1cc(-c2cc(F)c(F)cc2NS(=O)(=O)c2ccccc2)cc(N(C)C)c1Cl
InChIInChI=1S/C22H22ClF2N3O2S/c1-27(2)20-10-14(11-21(22(20)23)28(3)4)16-12-17(24)18(25)13-19(16)26-31(29,30)15-8-6-5-7-9-15/h5-13,26H,1-4H3
InChIKeyNLESOMOMVQBPHC-UHFFFAOYSA-N
XLogP5.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3-Chloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
CID 9932045
N-(3-(benzyl-(4-chloro-2-fluoro-benzyl)-amino)-2-methyl-phenyl)-methanesulfonamide
CID 18512334
4-[2-[3-Chloro-4-(dimethylamino)phenyl]-3,4-difluorophenyl]benzenesulfonamide
CID 44394178
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-fluorobenzenesulfonamide
CID 71263390
N-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18511922
N-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512264
N-[2-chloro-5-(4-ethylpiperazin-1-yl)-3-(2-methylphenyl)phenyl]-4-fluorobenzenesulfonamide
CID 21708171
2-[3,5-bis(dimethylamino)-4-methylphenyl]-4,5-difluoro-N-phenylbenzenesulfonamide
CID 23217231
2-[3,5-bis(dimethylamino)-4-fluorophenyl]-4,5-difluoro-N-phenylbenzenesulfonamide
CID 23217293
N-[2-[3-chloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
CID 23217418
2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide
CID 23217429
2-[3,5-bis(dimethylamino)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide
CID 23217461

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
The IUPAC name of N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide (CID 67654366) is N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide is CN(C)c1cc(-c2cc(F)c(F)cc2NS(=O)(=O)c2ccccc2)cc(N(C)C)c1Cl.
What is the InChIKey of N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
The InChIKey is NLESOMOMVQBPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O2S/c1-27(2)20-10-14(11-21(22(20)23)28(3)4)16-12-17(24)18(25)13-19(16)26-31(29,30)15-8-6-5-7-9-15/h5-13,26H,1-4H3.
What are the key properties of N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide?
N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide has a molecular weight of 465.95 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-3,5-bis(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 67654366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).