N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide

C29H18Cl3F2N3O5S — CID 129031504

IUPACN-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)CCO)c1F)c1c[nH]c2nccc(C(=O)c3c(Cl)ccc(-c4ccc(Cl)cc4)c3Cl)c12
InChIInChI=1S/C29H18Cl3F2N3O5S/c30-15-3-1-14(2-4-15)16-5-6-19(31)23(25(16)32)27(39)17-9-10-35-29-22(17)18(13-36-29)28(40)24-20(33)7-8-21(26(24)34)37-43(41,42)12-11-38/h1-10,13,37-38H,11-12H2,(H,35,36)
InChIKeyIAZZJBCDQIENRN-UHFFFAOYSA-N
MW664.90 g/mol
LogP6.66
Rot. Bonds9

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

N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide (PubChem CID 129031504) has the molecular formula C29H18Cl3F2N3O5S and a molecular weight of 664.90 g/mol. Its IUPAC name is N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide
PubChem CID129031504
Molecular FormulaC29H18Cl3F2N3O5S
Molecular Weight664.90 g/mol
Exact Mass663.00
IUPAC NameN-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)CCO)c1F)c1c[nH]c2nccc(C(=O)c3c(Cl)ccc(-c4ccc(Cl)cc4)c3Cl)c12
InChIInChI=1S/C29H18Cl3F2N3O5S/c30-15-3-1-14(2-4-15)16-5-6-19(31)23(25(16)32)27(39)17-9-10-35-29-22(17)18(13-36-29)28(40)24-20(33)7-8-21(26(24)34)37-43(41,42)12-11-38/h1-10,13,37-38H,11-12H2,(H,35,36)
InChIKeyIAZZJBCDQIENRN-UHFFFAOYSA-N
XLogP6.66
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.90
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide?
The IUPAC name of N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide (CID 129031504) is N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)CCO)c1F)c1c[nH]c2nccc(C(=O)c3c(Cl)ccc(-c4ccc(Cl)cc4)c3Cl)c12.
What is the InChIKey of N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide?
The InChIKey is IAZZJBCDQIENRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl3F2N3O5S/c30-15-3-1-14(2-4-15)16-5-6-19(31)23(25(16)32)27(39)17-9-10-35-29-22(17)18(13-36-29)28(40)24-20(33)7-8-21(26(24)34)37-43(41,42)12-11-38/h1-10,13,37-38H,11-12H2,(H,35,36).
What are the key properties of N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide?
N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide has a molecular weight of 664.90 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2,6-dichloro-3-(4-chlorophenyl)benzoyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 129031504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).