N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide

C29H18Cl3F2N3O5S — CID 130339524

IUPACN-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)CCO)c1F)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C29H18Cl3F2N3O5S/c30-17-6-4-15(5-7-17)16-12-18-19(14-37(28(18)35-13-16)29(40)24-20(31)2-1-3-21(24)32)27(39)25-22(33)8-9-23(26(25)34)36-43(41,42)11-10-38/h1-9,12-14,36,38H,10-11H2
InChIKeyQRRJUUKJMHDPKP-UHFFFAOYSA-N
MW664.90 g/mol
LogP6.60
Rot. Bonds8

About N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide (PubChem CID 130339524) has the molecular formula C29H18Cl3F2N3O5S and a molecular weight of 664.90 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide
PubChem CID130339524
Molecular FormulaC29H18Cl3F2N3O5S
Molecular Weight664.90 g/mol
Exact Mass663.00
IUPAC NameN-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)CCO)c1F)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C29H18Cl3F2N3O5S/c30-17-6-4-15(5-7-17)16-12-18-19(14-37(28(18)35-13-16)29(40)24-20(31)2-1-3-21(24)32)27(39)25-22(33)8-9-23(26(25)34)36-43(41,42)11-10-38/h1-9,12-14,36,38H,10-11H2
InChIKeyQRRJUUKJMHDPKP-UHFFFAOYSA-N
XLogP6.60
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.90
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide (CID 130339524) is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)CCO)c1F)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide?
The InChIKey is QRRJUUKJMHDPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl3F2N3O5S/c30-17-6-4-15(5-7-17)16-12-18-19(14-37(28(18)35-13-16)29(40)24-20(31)2-1-3-21(24)32)27(39)25-22(33)8-9-23(26(25)34)36-43(41,42)11-10-38/h1-9,12-14,36,38H,10-11H2.
What are the key properties of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide?
N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide has a molecular weight of 664.90 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 130339524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).