4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide

C23H23ClN6O3S — CID 90002492

IUPAC4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESCOc1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(Cl)cc5)CC4)ncnc3[nH]2)ccn1
InChIInChI=1S/C23H23ClN6O3S/c1-33-21-12-15(6-9-25-21)20-13-19-22(28-20)26-14-27-23(19)30-10-7-17(8-11-30)29-34(31,32)18-4-2-16(24)3-5-18/h2-6,9,12-14,17,29H,7-8,10-11H2,1H3,(H,26,27,28)
InChIKeyIWOGWHZWRGMSNS-UHFFFAOYSA-N
MW499.00 g/mol
LogP3.63
Rot. Bonds6

About 4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide

4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (PubChem CID 90002492) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
PubChem CID90002492
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESCOc1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(Cl)cc5)CC4)ncnc3[nH]2)ccn1
InChIInChI=1S/C23H23ClN6O3S/c1-33-21-12-15(6-9-25-21)20-13-19-22(28-20)26-14-27-23(19)30-10-7-17(8-11-30)29-34(31,32)18-4-2-16(24)3-5-18/h2-6,9,12-14,17,29H,7-8,10-11H2,1H3,(H,26,27,28)
InChIKeyIWOGWHZWRGMSNS-UHFFFAOYSA-N
XLogP3.63
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (CID 90002492) is 4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is COc1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(Cl)cc5)CC4)ncnc3[nH]2)ccn1.
What is the InChIKey of 4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is IWOGWHZWRGMSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-33-21-12-15(6-9-25-21)20-13-19-22(28-20)26-14-27-23(19)30-10-7-17(8-11-30)29-34(31,32)18-4-2-16(24)3-5-18/h2-6,9,12-14,17,29H,7-8,10-11H2,1H3,(H,26,27,28).
What are the key properties of 4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 499.00 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 90002492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).