4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline

C22H21N3O3S — CID 50940179

IUPAC4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline
SMILESCOc1ccc(S(=O)(=O)n2ccc3ccnc(-c4ccc(N(C)C)cc4)c32)cc1
InChIInChI=1S/C22H21N3O3S/c1-24(2)18-6-4-16(5-7-18)21-22-17(12-14-23-21)13-15-25(22)29(26,27)20-10-8-19(28-3)9-11-20/h4-15H,1-3H3
InChIKeyPXBJFOOJRIGZTK-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.01
Rot. Bonds5

About 4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline

4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline (PubChem CID 50940179) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline
PubChem CID50940179
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline
SMILESCOc1ccc(S(=O)(=O)n2ccc3ccnc(-c4ccc(N(C)C)cc4)c32)cc1
InChIInChI=1S/C22H21N3O3S/c1-24(2)18-6-4-16(5-7-18)21-22-17(12-14-23-21)13-15-25(22)29(26,27)20-10-8-19(28-3)9-11-20/h4-15H,1-3H3
InChIKeyPXBJFOOJRIGZTK-UHFFFAOYSA-N
XLogP4.01
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline (CID 50940179) is 4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline is COc1ccc(S(=O)(=O)n2ccc3ccnc(-c4ccc(N(C)C)cc4)c32)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline?
The InChIKey is PXBJFOOJRIGZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-24(2)18-6-4-16(5-7-18)21-22-17(12-14-23-21)13-15-25(22)29(26,27)20-10-8-19(28-3)9-11-20/h4-15H,1-3H3.
What are the key properties of 4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline?
4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline has a molecular weight of 407.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethylaniline is sourced from PubChem (CID 50940179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).