N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide

C20H17FN4O2S — CID 90114318

IUPACN-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)c(F)c2)cc1
InChIInChI=1S/C20H17FN4O2S/c1-12-3-6-15(7-4-12)28(26,27)25-14-5-8-16(18(21)10-14)19-17-9-13(2)24-20(17)23-11-22-19/h3-11,25H,1-2H3,(H,22,23,24)
InChIKeyJITNPLFMFATIKU-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.18
Rot. Bonds4

About N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide

N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 90114318) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID90114318
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC NameN-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)c(F)c2)cc1
InChIInChI=1S/C20H17FN4O2S/c1-12-3-6-15(7-4-12)28(26,27)25-14-5-8-16(18(21)10-14)19-17-9-13(2)24-20(17)23-11-22-19/h3-11,25H,1-2H3,(H,22,23,24)
InChIKeyJITNPLFMFATIKU-UHFFFAOYSA-N
XLogP4.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
CID 90115141
[2-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
CID 169371107
N-(3,5-difluoro-4-propan-2-yloxyphenyl)-4-methylbenzenesulfonamide
CID 169372950
4-fluoro-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide
CID 38943761
4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
CID 90114441
N-(7-fluoronaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 132500915
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-propan-2-ylbenzenesulfonamide
CID 59744556
N-(3,4-difluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 22773464
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 29298458
4-methyl-N-(5H-pyrido[4,3-b]indol-8-yl)benzenesulfonamide
CID 52946231

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide (CID 90114318) is N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)c(F)c2)cc1.
What is the InChIKey of N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is JITNPLFMFATIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-12-3-6-15(7-4-12)28(26,27)25-14-5-8-16(18(21)10-14)19-17-9-13(2)24-20(17)23-11-22-19/h3-11,25H,1-2H3,(H,22,23,24).
What are the key properties of N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide?
N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 396.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 90114318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).