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

C21H20N4O2S — CID 44529745

IUPACN-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(CN)cc4)c3c2)c1
InChIInChI=1S/C21H20N4O2S/c1-28(26,27)25-18-4-2-3-16(9-18)17-10-19-20(13-24-21(19)23-12-17)15-7-5-14(11-22)6-8-15/h2-10,12-13,25H,11,22H2,1H3,(H,23,24)
InChIKeyHEHYVQLUGZXHAP-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.73
Rot. Bonds5

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

N-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (PubChem CID 44529745) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
PubChem CID44529745
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(CN)cc4)c3c2)c1
InChIInChI=1S/C21H20N4O2S/c1-28(26,27)25-18-4-2-3-16(9-18)17-10-19-20(13-24-21(19)23-12-17)15-7-5-14(11-22)6-8-15/h2-10,12-13,25H,11,22H2,1H3,(H,23,24)
InChIKeyHEHYVQLUGZXHAP-UHFFFAOYSA-N
XLogP3.73
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (CID 44529745) is N-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(CN)cc4)c3c2)c1.
What is the InChIKey of N-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The InChIKey is HEHYVQLUGZXHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-28(26,27)25-18-4-2-3-16(9-18)17-10-19-20(13-24-21(19)23-12-17)15-7-5-14(11-22)6-8-15/h2-10,12-13,25H,11,22H2,1H3,(H,23,24).
What are the key properties of N-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
N-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 44529745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).