N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C23H20ClFN6O3S — CID 90114699

IUPACN-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C23H20ClFN6O3S/c24-16-3-7-18(8-4-16)35(33,34)29-23(32)31-11-9-30(10-12-31)22-19-13-20(28-21(19)26-14-27-22)15-1-5-17(25)6-2-15/h1-8,13-14H,9-12H2,(H,29,32)(H,26,27,28)
InChIKeyNLPVFKLRIYSVAI-UHFFFAOYSA-N
MW514.97 g/mol
LogP3.64
Rot. Bonds4

About N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 90114699) has the molecular formula C23H20ClFN6O3S and a molecular weight of 514.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID90114699
Molecular FormulaC23H20ClFN6O3S
Molecular Weight514.97 g/mol
Exact Mass514.10
IUPAC NameN-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C23H20ClFN6O3S/c24-16-3-7-18(8-4-16)35(33,34)29-23(32)31-11-9-30(10-12-31)22-19-13-20(28-21(19)26-14-27-22)15-1-5-17(25)6-2-15/h1-8,13-14H,9-12H2,(H,29,32)(H,26,27,28)
InChIKeyNLPVFKLRIYSVAI-UHFFFAOYSA-N
XLogP3.64
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 90114699) is N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is NLPVFKLRIYSVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O3S/c24-16-3-7-18(8-4-16)35(33,34)29-23(32)31-11-9-30(10-12-31)22-19-13-20(28-21(19)26-14-27-22)15-1-5-17(25)6-2-15/h1-8,13-14H,9-12H2,(H,29,32)(H,26,27,28).
What are the key properties of N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 514.97 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfonyl-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90114699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).