N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide

C19H10ClF3N4O3S — CID 53237505

IUPACN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C19H10ClF3N4O3S/c20-18-14-9(7-24-19(14)26-8-25-18)17(28)15-11(22)5-6-12(16(15)23)27-31(29,30)13-4-2-1-3-10(13)21/h1-8,27H,(H,24,25,26)
InChIKeyRXMFZXLFBJEGAH-UHFFFAOYSA-N
MW466.83 g/mol
LogP4.06
Rot. Bonds5

About N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 53237505) has the molecular formula C19H10ClF3N4O3S and a molecular weight of 466.83 g/mol. Its IUPAC name is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
PubChem CID53237505
Molecular FormulaC19H10ClF3N4O3S
Molecular Weight466.83 g/mol
Exact Mass466.01
IUPAC NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C19H10ClF3N4O3S/c20-18-14-9(7-24-19(14)26-8-25-18)17(28)15-11(22)5-6-12(16(15)23)27-31(29,30)13-4-2-1-3-10(13)21/h1-8,27H,(H,24,25,26)
InChIKeyRXMFZXLFBJEGAH-UHFFFAOYSA-N
XLogP4.06
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.83
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 58316802
N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
CID 123361329
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 58316730
N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide
CID 58316741
N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide
CID 53237971
N-[3-[(4Z)-4-[(E)-3-amino-2-chloroprop-2-enylidene]-5-methylidene-1H-pyrrole-3-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
CID 88918098
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 126731518
N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-3-sulfonamide
CID 58316789
N-[3-[4-[ethyl(1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 123368121
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
N-[3-[4-(cyclopropylmethylamino)-5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 58316900
N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66644586

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide (CID 53237505) is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncnc(Cl)c12.
What is the InChIKey of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?
The InChIKey is RXMFZXLFBJEGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N4O3S/c20-18-14-9(7-24-19(14)26-8-25-18)17(28)15-11(22)5-6-12(16(15)23)27-31(29,30)13-4-2-1-3-10(13)21/h1-8,27H,(H,24,25,26).
What are the key properties of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?
N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 466.83 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 53237505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).