N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide

C22H18F2N4O2S — CID 90114858

IUPACN-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NCC1CC1)c1ccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)c(F)c1
InChIInChI=1S/C22H18F2N4O2S/c23-15-5-3-14(4-6-15)20-10-18-21(25-12-26-22(18)28-20)17-8-7-16(9-19(17)24)31(29,30)27-11-13-1-2-13/h3-10,12-13,27H,1-2,11H2,(H,25,26,28)
InChIKeyPHSHGZGTOPKZOO-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.26
Rot. Bonds6

About N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide

N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 90114858) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide
PubChem CID90114858
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC NameN-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NCC1CC1)c1ccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)c(F)c1
InChIInChI=1S/C22H18F2N4O2S/c23-15-5-3-14(4-6-15)20-10-18-21(25-12-26-22(18)28-20)17-8-7-16(9-19(17)24)31(29,30)27-11-13-1-2-13/h3-10,12-13,27H,1-2,11H2,(H,25,26,28)
InChIKeyPHSHGZGTOPKZOO-UHFFFAOYSA-N
XLogP4.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide
CID 90114832
N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
CID 90115141
N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide
CID 90115007
6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 176549818
3-bromo-N-(cyclopropylmethyl)-4-fluorobenzenesulfonamide
CID 163393416
4-fluoro-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 55136827
N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide
CID 90114318
N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
CID 106136198
3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 91814129
4-bromo-3-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126987
2-N,7-N-bis(cyclopentylmethyl)-9-oxofluorene-2,7-disulfonamide
CID 172697362
4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 176613917

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide (CID 90114858) is N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide is O=S(=O)(NCC1CC1)c1ccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)c(F)c1.
What is the InChIKey of N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is PHSHGZGTOPKZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c23-15-5-3-14(4-6-15)20-10-18-21(25-12-26-22(18)28-20)17-8-7-16(9-19(17)24)31(29,30)27-11-13-1-2-13/h3-10,12-13,27H,1-2,11H2,(H,25,26,28).
What are the key properties of N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide?
N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 440.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 90114858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).