N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

C23H24N4O5S2 — CID 70822090

IUPACN-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2c(CO)cc3c(-c4ccc(S(=O)(=O)NCCN)cc4)ccnc32)cc1
InChIInChI=1S/C23H24N4O5S2/c1-16-2-6-20(7-3-16)34(31,32)27-18(15-28)14-22-21(10-12-25-23(22)27)17-4-8-19(9-5-17)33(29,30)26-13-11-24/h2-10,12,14,26,28H,11,13,15,24H2,1H3
InChIKeyIWSYBPIHJJEGBO-UHFFFAOYSA-N
MW500.60 g/mol
LogP1.98
Rot. Bonds8

About N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 70822090) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID70822090
Molecular FormulaC23H24N4O5S2
Molecular Weight500.60 g/mol
Exact Mass500.12
IUPAC NameN-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2c(CO)cc3c(-c4ccc(S(=O)(=O)NCCN)cc4)ccnc32)cc1
InChIInChI=1S/C23H24N4O5S2/c1-16-2-6-20(7-3-16)34(31,32)27-18(15-28)14-22-21(10-12-25-23(22)27)17-4-8-19(9-5-17)33(29,30)26-13-11-24/h2-10,12,14,26,28H,11,13,15,24H2,1H3
InChIKeyIWSYBPIHJJEGBO-UHFFFAOYSA-N
XLogP1.98
TPSA144.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 70822090) is N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)n2c(CO)cc3c(-c4ccc(S(=O)(=O)NCCN)cc4)ccnc32)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is IWSYBPIHJJEGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-16-2-6-20(7-3-16)34(31,32)27-18(15-28)14-22-21(10-12-25-23(22)27)17-4-8-19(9-5-17)33(29,30)26-13-11-24/h2-10,12,14,26,28H,11,13,15,24H2,1H3.
What are the key properties of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 500.60 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 70822090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).