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

C22H22N4O2S — CID 68779075

IUPACN-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cnc3[nH]cc(-c4cccc(CCN)c4)c3c2)cc1
InChIInChI=1S/C22H22N4O2S/c1-29(27,28)26-19-7-5-16(6-8-19)18-12-20-21(14-25-22(20)24-13-18)17-4-2-3-15(11-17)9-10-23/h2-8,11-14,26H,9-10,23H2,1H3,(H,24,25)
InChIKeyPNAFMIMNMMVKJB-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.77
Rot. Bonds6

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

N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (PubChem CID 68779075) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
PubChem CID68779075
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cnc3[nH]cc(-c4cccc(CCN)c4)c3c2)cc1
InChIInChI=1S/C22H22N4O2S/c1-29(27,28)26-19-7-5-16(6-8-19)18-12-20-21(14-25-22(20)24-13-18)17-4-2-3-15(11-17)9-10-23/h2-8,11-14,26H,9-10,23H2,1H3,(H,24,25)
InChIKeyPNAFMIMNMMVKJB-UHFFFAOYSA-N
XLogP3.77
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
CID 52947519
2-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetamide
CID 90919532
[3-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methanamine
CID 11952952
propan-2-yl N-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 159573820
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45271705
N-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]propan-2-amine
CID 167119698
N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 11189486
N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine
CID 88967745
N-[3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 58087266
4-[3-(1-benzylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 59811886
5-(3-fluorophenyl)-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
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2-[3-(5-methyl-1H-pyrazol-4-yl)phenyl]ethanamine
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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (CID 68779075) is N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2cnc3[nH]cc(-c4cccc(CCN)c4)c3c2)cc1.
What is the InChIKey of N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The InChIKey is PNAFMIMNMMVKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-29(27,28)26-19-7-5-16(6-8-19)18-12-20-21(14-25-22(20)24-13-18)17-4-2-3-15(11-17)9-10-23/h2-8,11-14,26H,9-10,23H2,1H3,(H,24,25).
What are the key properties of N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide has a molecular weight of 406.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(2-aminoethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 68779075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).