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

C23H21Cl2N5O2S — CID 90114488

IUPAC3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1)c1cccc(Cl)c1
InChIInChI=1S/C23H21Cl2N5O2S/c24-16-6-4-15(5-7-16)21-13-20-22(28-21)26-14-27-23(20)30-10-8-18(9-11-30)29-33(31,32)19-3-1-2-17(25)12-19/h1-7,12-14,18,29H,8-11H2,(H,26,27,28)
InChIKeyDSNINMJEUJNDDT-UHFFFAOYSA-N
MW502.43 g/mol
LogP4.88
Rot. Bonds5

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

3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (PubChem CID 90114488) has the molecular formula C23H21Cl2N5O2S and a molecular weight of 502.43 g/mol. Its IUPAC name is 3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
PubChem CID90114488
Molecular FormulaC23H21Cl2N5O2S
Molecular Weight502.43 g/mol
Exact Mass501.08
IUPAC Name3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1)c1cccc(Cl)c1
InChIInChI=1S/C23H21Cl2N5O2S/c24-16-6-4-15(5-7-16)21-13-20-22(28-21)26-14-27-23(20)30-10-8-18(9-11-30)29-33(31,32)19-3-1-2-17(25)12-19/h1-7,12-14,18,29H,8-11H2,(H,26,27,28)
InChIKeyDSNINMJEUJNDDT-UHFFFAOYSA-N
XLogP4.88
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (CID 90114488) is 3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is O=S(=O)(NC1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is DSNINMJEUJNDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O2S/c24-16-6-4-15(5-7-16)21-13-20-22(28-21)26-14-27-23(20)30-10-8-18(9-11-30)29-33(31,32)19-3-1-2-17(25)12-19/h1-7,12-14,18,29H,8-11H2,(H,26,27,28).
What are the key properties of 3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 502.43 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 90114488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).