N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide

C15H13F2N5O3S — CID 66644449

IUPACN-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide
SMILESCNCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIInChI=1S/C15H13F2N5O3S/c1-18-7-26(24,25)22-11-3-2-10(16)12(13(11)17)14(23)8-5-20-15-9(8)4-19-6-21-15/h2-6,18,22H,7H2,1H3,(H,19,20,21)
InChIKeyLZPXMRJAYBEWQK-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.39
Rot. Bonds6

About N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide

N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide (PubChem CID 66644449) has the molecular formula C15H13F2N5O3S and a molecular weight of 381.36 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide
PubChem CID66644449
Molecular FormulaC15H13F2N5O3S
Molecular Weight381.36 g/mol
Exact Mass381.07
IUPAC NameN-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide
SMILESCNCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIInChI=1S/C15H13F2N5O3S/c1-18-7-26(24,25)22-11-3-2-10(16)12(13(11)17)14(23)8-5-20-15-9(8)4-19-6-21-15/h2-6,18,22H,7H2,1H3,(H,19,20,21)
InChIKeyLZPXMRJAYBEWQK-UHFFFAOYSA-N
XLogP1.39
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 144729571
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;oxalic acid
CID 46940825
5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 68790095
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide
CID 86665130
1,1,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 52953184
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,3,3,3-pentadeuteriopropane-1-sulfonamide
CID 76974090
2,2-dideuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 52953390
N-[2,4-difluoro-3-[5-(2H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646917

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide (CID 66644449) is N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide is CNCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide?
The InChIKey is LZPXMRJAYBEWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O3S/c1-18-7-26(24,25)22-11-3-2-10(16)12(13(11)17)14(23)8-5-20-15-9(8)4-19-6-21-15/h2-6,18,22H,7H2,1H3,(H,19,20,21).
What are the key properties of N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide?
N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide has a molecular weight of 381.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(methylamino)methanesulfonamide is sourced from PubChem (CID 66644449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).