N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide

C27H18ClF2N3O3S — CID 135240283

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C27H18ClF2N3O3S/c28-19-8-6-17(7-9-19)18-12-20-21(14-32-27(20)31-13-18)26(34)24-22(29)10-11-23(25(24)30)33-37(35,36)15-16-4-2-1-3-5-16/h1-14,33H,15H2,(H,31,32)
InChIKeyXJNQAZOAUPUHCH-UHFFFAOYSA-N
MW537.98 g/mol
LogP6.33
Rot. Bonds7

About N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 135240283) has the molecular formula C27H18ClF2N3O3S and a molecular weight of 537.98 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
PubChem CID135240283
Molecular FormulaC27H18ClF2N3O3S
Molecular Weight537.98 g/mol
Exact Mass537.07
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C27H18ClF2N3O3S/c28-19-8-6-17(7-9-19)18-12-20-21(14-32-27(20)31-13-18)26(34)24-22(29)10-11-23(25(24)30)33-37(35,36)15-16-4-2-1-3-5-16/h1-14,33H,15H2,(H,31,32)
InChIKeyXJNQAZOAUPUHCH-UHFFFAOYSA-N
XLogP6.33
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.98
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 90116945
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CID 44223627
CID 44223627
CID 146302404
CID 146302404
CID 162655202
CID 162655202
CID 44223280
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CID 44223282
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CID 44223631
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CID 44223675
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CID 44223915
CID 44223915

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide (CID 135240283) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is XJNQAZOAUPUHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF2N3O3S/c28-19-8-6-17(7-9-19)18-12-20-21(14-32-27(20)31-13-18)26(34)24-22(29)10-11-23(25(24)30)33-37(35,36)15-16-4-2-1-3-5-16/h1-14,33H,15H2,(H,31,32).
What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 537.98 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 135240283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).