N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

C21H19N3O3S — CID 117078823

IUPACN-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)c1
InChIInChI=1S/C21H19N3O3S/c1-27-17-4-2-3-15(13-17)14-24-28(25,26)18-7-5-16(6-8-18)19-9-11-22-21-20(19)10-12-23-21/h2-13,24H,14H2,1H3,(H,22,23)
InChIKeyAUWABVFCIDGAJW-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.72
Rot. Bonds6

About N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 117078823) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID117078823
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)c1
InChIInChI=1S/C21H19N3O3S/c1-27-17-4-2-3-15(13-17)14-24-28(25,26)18-7-5-16(6-8-18)19-9-11-22-21-20(19)10-12-23-21/h2-13,24H,14H2,1H3,(H,22,23)
InChIKeyAUWABVFCIDGAJW-UHFFFAOYSA-N
XLogP3.72
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 117078823) is N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is COc1cccc(CNS(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is AUWABVFCIDGAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-27-17-4-2-3-15(13-17)14-24-28(25,26)18-7-5-16(6-8-18)19-9-11-22-21-20(19)10-12-23-21/h2-13,24H,14H2,1H3,(H,22,23).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 117078823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).