N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide

C26H29N5O2S — CID 146274727

IUPACN,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(S(=O)(=O)N(C)C)cc5)c4c3)cc2)CC1
InChIInChI=1S/C26H29N5O2S/c1-29(2)34(32,33)23-10-6-20(7-11-23)25-18-28-26-24(25)16-21(17-27-26)19-4-8-22(9-5-19)31-14-12-30(3)13-15-31/h4-11,16-18H,12-15H2,1-3H3,(H,27,28)
InChIKeyKTELLXIQXOBAOG-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.90
Rot. Bonds5

About N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide

N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide (PubChem CID 146274727) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide
PubChem CID146274727
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC NameN,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(S(=O)(=O)N(C)C)cc5)c4c3)cc2)CC1
InChIInChI=1S/C26H29N5O2S/c1-29(2)34(32,33)23-10-6-20(7-11-23)25-18-28-26-24(25)16-21(17-27-26)19-4-8-22(9-5-19)31-14-12-30(3)13-15-31/h4-11,16-18H,12-15H2,1-3H3,(H,27,28)
InChIKeyKTELLXIQXOBAOG-UHFFFAOYSA-N
XLogP3.90
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide (CID 146274727) is N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(S(=O)(=O)N(C)C)cc5)c4c3)cc2)CC1.
What is the InChIKey of N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide?
The InChIKey is KTELLXIQXOBAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-29(2)34(32,33)23-10-6-20(7-11-23)25-18-28-26-24(25)16-21(17-27-26)19-4-8-22(9-5-19)31-14-12-30(3)13-15-31/h4-11,16-18H,12-15H2,1-3H3,(H,27,28).
What are the key properties of N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide?
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide has a molecular weight of 475.62 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide is sourced from PubChem (CID 146274727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).