N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide

C30H30F2N6O3S — CID 71554490

IUPACN-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)c1
InChIInChI=1S/C30H30F2N6O3S/c1-2-42(39,40)35-25-13-22(27-5-4-24(31)16-28(27)32)14-26(17-25)38-20-33-29-15-21(3-6-30(29)38)23-18-34-37(19-23)8-7-36-9-11-41-12-10-36/h3-6,13-20,35H,2,7-12H2,1H3
InChIKeyOZLKCBVCMNUFAP-UHFFFAOYSA-N
MW592.67 g/mol
LogP4.93
Rot. Bonds9

About N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide

N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide (PubChem CID 71554490) has the molecular formula C30H30F2N6O3S and a molecular weight of 592.67 g/mol. Its IUPAC name is N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide
PubChem CID71554490
Molecular FormulaC30H30F2N6O3S
Molecular Weight592.67 g/mol
Exact Mass592.21
IUPAC NameN-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)c1
InChIInChI=1S/C30H30F2N6O3S/c1-2-42(39,40)35-25-13-22(27-5-4-24(31)16-28(27)32)14-26(17-25)38-20-33-29-15-21(3-6-30(29)38)23-18-34-37(19-23)8-7-36-9-11-41-12-10-36/h3-6,13-20,35H,2,7-12H2,1H3
InChIKeyOZLKCBVCMNUFAP-UHFFFAOYSA-N
XLogP4.93
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide (CID 71554490) is N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)c1.
What is the InChIKey of N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide?
The InChIKey is OZLKCBVCMNUFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O3S/c1-2-42(39,40)35-25-13-22(27-5-4-24(31)16-28(27)32)14-26(17-25)38-20-33-29-15-21(3-6-30(29)38)23-18-34-37(19-23)8-7-36-9-11-41-12-10-36/h3-6,13-20,35H,2,7-12H2,1H3.
What are the key properties of N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide?
N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide has a molecular weight of 592.67 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-difluorophenyl)-5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 71554490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).