2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide

C23H22F5N3O2S — CID 23217429

IUPAC2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide
SMILESCN(C)c1cc(-c2cc(F)c(F)cc2S(=O)(=O)Nc2ccccc2)cc(N(C)C)c1C(F)(F)F
InChIInChI=1S/C23H22F5N3O2S/c1-30(2)19-10-14(11-20(31(3)4)22(19)23(26,27)28)16-12-17(24)18(25)13-21(16)34(32,33)29-15-8-6-5-7-9-15/h5-13,29H,1-4H3
InChIKeyQSMKTCFLBLMQBS-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.58
Rot. Bonds6

About 2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide

2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide (PubChem CID 23217429) has the molecular formula C23H22F5N3O2S and a molecular weight of 499.51 g/mol. Its IUPAC name is 2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide
PubChem CID23217429
Molecular FormulaC23H22F5N3O2S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC Name2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide
SMILESCN(C)c1cc(-c2cc(F)c(F)cc2S(=O)(=O)Nc2ccccc2)cc(N(C)C)c1C(F)(F)F
InChIInChI=1S/C23H22F5N3O2S/c1-30(2)19-10-14(11-20(31(3)4)22(19)23(26,27)28)16-12-17(24)18(25)13-21(16)34(32,33)29-15-8-6-5-7-9-15/h5-13,29H,1-4H3
InChIKeyQSMKTCFLBLMQBS-UHFFFAOYSA-N
XLogP5.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide?
The IUPAC name of 2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide (CID 23217429) is 2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide?
The canonical SMILES for 2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide is CN(C)c1cc(-c2cc(F)c(F)cc2S(=O)(=O)Nc2ccccc2)cc(N(C)C)c1C(F)(F)F.
What is the InChIKey of 2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide?
The InChIKey is QSMKTCFLBLMQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N3O2S/c1-30(2)19-10-14(11-20(31(3)4)22(19)23(26,27)28)16-12-17(24)18(25)13-21(16)34(32,33)29-15-8-6-5-7-9-15/h5-13,29H,1-4H3.
What are the key properties of 2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide?
2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide has a molecular weight of 499.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(dimethylamino)-4-(trifluoromethyl)phenyl]-4,5-difluoro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 23217429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).