N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide

C28H22ClF2N5O5S2 — CID 90117013

IUPACN-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)c1F
InChIInChI=1S/C28H22ClF2N5O5S2/c1-2-10-42(38,39)35-22-9-8-21(30)24(25(22)31)26(37)20-15-34-28-19(20)11-16(14-33-28)17-12-23(27(29)32-13-17)36-43(40,41)18-6-4-3-5-7-18/h3-9,11-15,35-36H,2,10H2,1H3,(H,33,34)
InChIKeyZZAFGYINWVPTOS-UHFFFAOYSA-N
MW646.10 g/mol
LogP5.74
Rot. Bonds10

About N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide

N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 90117013) has the molecular formula C28H22ClF2N5O5S2 and a molecular weight of 646.10 g/mol. Its IUPAC name is N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID90117013
Molecular FormulaC28H22ClF2N5O5S2
Molecular Weight646.10 g/mol
Exact Mass645.07
IUPAC NameN-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)c1F
InChIInChI=1S/C28H22ClF2N5O5S2/c1-2-10-42(38,39)35-22-9-8-21(30)24(25(22)31)26(37)20-15-34-28-19(20)11-16(14-33-28)17-12-23(27(29)32-13-17)36-43(40,41)18-6-4-3-5-7-18/h3-9,11-15,35-36H,2,10H2,1H3,(H,33,34)
InChIKeyZZAFGYINWVPTOS-UHFFFAOYSA-N
XLogP5.74
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.10
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide (CID 90117013) is N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)c1F.
What is the InChIKey of N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is ZZAFGYINWVPTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N5O5S2/c1-2-10-42(38,39)35-22-9-8-21(30)24(25(22)31)26(37)20-15-34-28-19(20)11-16(14-33-28)17-12-23(27(29)32-13-17)36-43(40,41)18-6-4-3-5-7-18/h3-9,11-15,35-36H,2,10H2,1H3,(H,33,34).
What are the key properties of N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 646.10 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 90117013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).