methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate

C24H22F2N5O5S+ — CID 123988823

IUPACmethyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3[nH+]cnc(Nc4ccc(C(=O)OC)cc4)c23)c1F
InChIInChI=1S/C24H21F2N5O5S/c1-3-10-37(34,35)31-17-9-8-16(25)19(20(17)26)21(32)15-11-27-22-18(15)23(29-12-28-22)30-14-6-4-13(5-7-14)24(33)36-2/h4-9,11-12,31H,3,10H2,1-2H3,(H2,27,28,29,30)/p+1
InChIKeyOZGGULWNRIVGNN-UHFFFAOYSA-O
MW530.53 g/mol
LogP3.57
Rot. Bonds9

About methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate

methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate (PubChem CID 123988823) has the molecular formula C24H22F2N5O5S+ and a molecular weight of 530.53 g/mol. Its IUPAC name is methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate
PubChem CID123988823
Molecular FormulaC24H22F2N5O5S+
Molecular Weight530.53 g/mol
Exact Mass530.13
IUPAC Namemethyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3[nH+]cnc(Nc4ccc(C(=O)OC)cc4)c23)c1F
InChIInChI=1S/C24H21F2N5O5S/c1-3-10-37(34,35)31-17-9-8-16(25)19(20(17)26)21(32)15-11-27-22-18(15)23(29-12-28-22)30-14-6-4-13(5-7-14)24(33)36-2/h4-9,11-12,31H,3,10H2,1-2H3,(H2,27,28,29,30)/p+1
InChIKeyOZGGULWNRIVGNN-UHFFFAOYSA-O
XLogP3.57
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,4-difluoro-3-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide
CID 123977397
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 53238212
N-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 175094570
N'-[3-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-hydrazinylideneethanimidamide
CID 126731820
N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide
CID 70214849
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646955
N-[2,4-difluoro-3-[4-(oxetan-3-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316935
N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646598
N-[3-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 146302395
N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135240309

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate (CID 123988823) is methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3[nH+]cnc(Nc4ccc(C(=O)OC)cc4)c23)c1F.
What is the InChIKey of methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate?
The InChIKey is OZGGULWNRIVGNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21F2N5O5S/c1-3-10-37(34,35)31-17-9-8-16(25)19(20(17)26)21(32)15-11-27-22-18(15)23(29-12-28-22)30-14-6-4-13(5-7-14)24(33)36-2/h4-9,11-12,31H,3,10H2,1-2H3,(H2,27,28,29,30)/p+1.
What are the key properties of methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate?
methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate has a molecular weight of 530.53 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate is sourced from PubChem (CID 123988823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).