N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide

C23H21N3O4S — CID 58087266

IUPACN-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(Cc4ccc5c(c4)OCCO5)c3c2)c1
InChIInChI=1S/C23H21N3O4S/c1-31(27,28)26-19-4-2-3-16(11-19)17-12-20-18(14-25-23(20)24-13-17)9-15-5-6-21-22(10-15)30-8-7-29-21/h2-6,10-14,26H,7-9H2,1H3,(H,24,25)
InChIKeyUJOOCRLTLHXNFU-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.96
Rot. Bonds5

About N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide

N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (PubChem CID 58087266) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
PubChem CID58087266
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(Cc4ccc5c(c4)OCCO5)c3c2)c1
InChIInChI=1S/C23H21N3O4S/c1-31(27,28)26-19-4-2-3-16(11-19)17-12-20-18(14-25-23(20)24-13-17)9-15-5-6-21-22(10-15)30-8-7-29-21/h2-6,10-14,26H,7-9H2,1H3,(H,24,25)
InChIKeyUJOOCRLTLHXNFU-UHFFFAOYSA-N
XLogP3.96
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (CID 58087266) is N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(Cc4ccc5c(c4)OCCO5)c3c2)c1.
What is the InChIKey of N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The InChIKey is UJOOCRLTLHXNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-31(27,28)26-19-4-2-3-16(11-19)17-12-20-18(14-25-23(20)24-13-17)9-15-5-6-21-22(10-15)30-8-7-29-21/h2-6,10-14,26H,7-9H2,1H3,(H,24,25).
What are the key properties of N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 58087266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).