4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide

C22H19ClFN3O2S — CID 71603471

IUPAC4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)ccc1-c1cnc2[nH]c(-c3c(F)cccc3Cl)cc2c1
InChIInChI=1S/C22H19ClFN3O2S/c1-13-9-16(30(28,29)27(2)3)7-8-17(13)15-10-14-11-20(26-22(14)25-12-15)21-18(23)5-4-6-19(21)24/h4-12H,1-3H3,(H,25,26)
InChIKeyLWAPUSFNEBJYBN-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.25
Rot. Bonds4

About 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide

4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide (PubChem CID 71603471) has the molecular formula C22H19ClFN3O2S and a molecular weight of 443.93 g/mol. Its IUPAC name is 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide
PubChem CID71603471
Molecular FormulaC22H19ClFN3O2S
Molecular Weight443.93 g/mol
Exact Mass443.09
IUPAC Name4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)ccc1-c1cnc2[nH]c(-c3c(F)cccc3Cl)cc2c1
InChIInChI=1S/C22H19ClFN3O2S/c1-13-9-16(30(28,29)27(2)3)7-8-17(13)15-10-14-11-20(26-22(14)25-12-15)21-18(23)5-4-6-19(21)24/h4-12H,1-3H3,(H,25,26)
InChIKeyLWAPUSFNEBJYBN-UHFFFAOYSA-N
XLogP5.25
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl]benzenesulphonamide
CID 23652981
3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648685
N-[2-chloro-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461671
Benzenesulfonamide, N-[2-chloro-5-[3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-fluoro-
CID 145977475
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]-2-fluorobenzenesulfonamide
CID 145966764
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 145973569
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
N-(2-(dimethylamino)ethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648887
N-(2-aminoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648890
4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 23648920
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648921
N-(2-aminoethyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24983829

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide?
The IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide (CID 71603471) is 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C)ccc1-c1cnc2[nH]c(-c3c(F)cccc3Cl)cc2c1.
What is the InChIKey of 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide?
The InChIKey is LWAPUSFNEBJYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2S/c1-13-9-16(30(28,29)27(2)3)7-8-17(13)15-10-14-11-20(26-22(14)25-12-15)21-18(23)5-4-6-19(21)24/h4-12H,1-3H3,(H,25,26).
What are the key properties of 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide?
4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide has a molecular weight of 443.93 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,3-trimethylbenzenesulfonamide is sourced from PubChem (CID 71603471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).