N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide

C23H21FN4O3S — CID 91304608

IUPACN-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cccc(-c2ccnc3c(C(=O)c4ccc(F)cc4)ncn23)c1
InChIInChI=1S/C23H21FN4O3S/c1-2-3-13-32(30,31)27-19-6-4-5-17(14-19)20-11-12-25-23-21(26-15-28(20)23)22(29)16-7-9-18(24)10-8-16/h4-12,14-15,27H,2-3,13H2,1H3
InChIKeyQWIFRVDZWYWILF-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.31
Rot. Bonds8

About N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide

N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide (PubChem CID 91304608) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide
PubChem CID91304608
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC NameN-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cccc(-c2ccnc3c(C(=O)c4ccc(F)cc4)ncn23)c1
InChIInChI=1S/C23H21FN4O3S/c1-2-3-13-32(30,31)27-19-6-4-5-17(14-19)20-11-12-25-23-21(26-15-28(20)23)22(29)16-7-9-18(24)10-8-16/h4-12,14-15,27H,2-3,13H2,1H3
InChIKeyQWIFRVDZWYWILF-UHFFFAOYSA-N
XLogP4.31
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(8-benzoylimidazo[1,5-a]pyrimidin-4-yl)phenyl]propanamide
CID 91171226
2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide
CID 91469036
N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-yne-1-sulfonamide
CID 123816002
N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide
CID 123841476
N-(4-benzoylphenyl)butane-1-sulfonamide
CID 21486671
N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]pent-4-yne-1-sulfonamide
CID 123544305
3-(octylsulfonylamino)benzoic acid
CID 152726076
N-[4-(3-fluoroanilino)phenyl]butane-1-sulfonamide
CID 112988982
N-(3-aminophenyl)butane-1-sulfonamide
CID 16778445
N-[3-(pyrazol-1-ylmethyl)phenyl]butane-1-sulfonamide
CID 22205844
N-(3-methylsulfonylphenyl)butane-1-sulfonamide
CID 110779460
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
CID 23449679

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide?
The IUPAC name of N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide (CID 91304608) is N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1cccc(-c2ccnc3c(C(=O)c4ccc(F)cc4)ncn23)c1.
What is the InChIKey of N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide?
The InChIKey is QWIFRVDZWYWILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-2-3-13-32(30,31)27-19-6-4-5-17(14-19)20-11-12-25-23-21(26-15-28(20)23)22(29)16-7-9-18(24)10-8-16/h4-12,14-15,27H,2-3,13H2,1H3.
What are the key properties of N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide?
N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide has a molecular weight of 452.51 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(4-fluorobenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 91304608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).