N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide

C21H16ClN3O3S — CID 11189486

IUPACN-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4ccc(Cl)cc4)c3c2)c1
InChIInChI=1S/C21H16ClN3O3S/c1-29(27,28)25-17-4-2-3-14(9-17)15-10-18-19(12-24-21(18)23-11-15)20(26)13-5-7-16(22)8-6-13/h2-12,25H,1H3,(H,23,24)
InChIKeyVCMBDRJCVWCMAS-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.49
Rot. Bonds5

About N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide

N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (PubChem CID 11189486) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
PubChem CID11189486
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC NameN-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4ccc(Cl)cc4)c3c2)c1
InChIInChI=1S/C21H16ClN3O3S/c1-29(27,28)25-17-4-2-3-14(9-17)15-10-18-19(12-24-21(18)23-11-15)20(26)13-5-7-16(22)8-6-13/h2-12,25H,1H3,(H,23,24)
InChIKeyVCMBDRJCVWCMAS-UHFFFAOYSA-N
XLogP4.49
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (CID 11189486) is N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4ccc(Cl)cc4)c3c2)c1.
What is the InChIKey of N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The InChIKey is VCMBDRJCVWCMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-29(27,28)25-17-4-2-3-14(9-17)15-10-18-19(12-24-21(18)23-11-15)20(26)13-5-7-16(22)8-6-13/h2-12,25H,1H3,(H,23,24).
What are the key properties of N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide has a molecular weight of 425.90 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 11189486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).