N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide

C20H23ClN6O2S — CID 176573610

IUPACN-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide
SMILES[H]N=S(=O)(CC)c1ccc(N2CCCC2)c(-c2[nH]c3nc(NC(C)=O)ncc3c2Cl)c1
InChIInChI=1S/C20H23ClN6O2S/c1-3-30(22,29)13-6-7-16(27-8-4-5-9-27)14(10-13)18-17(21)15-11-23-20(24-12(2)28)26-19(15)25-18/h6-7,10-11,22H,3-5,8-9H2,1-2H3,(H2,23,24,25,26,28)
InChIKeyBUIMLWYIYUGVLM-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.26
Rot. Bonds5

About N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide

N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide (PubChem CID 176573610) has the molecular formula C20H23ClN6O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide
PubChem CID176573610
Molecular FormulaC20H23ClN6O2S
Molecular Weight446.96 g/mol
Exact Mass446.13
IUPAC NameN-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide
SMILES[H]N=S(=O)(CC)c1ccc(N2CCCC2)c(-c2[nH]c3nc(NC(C)=O)ncc3c2Cl)c1
InChIInChI=1S/C20H23ClN6O2S/c1-3-30(22,29)13-6-7-16(27-8-4-5-9-27)14(10-13)18-17(21)15-11-23-20(24-12(2)28)26-19(15)25-18/h6-7,10-11,22H,3-5,8-9H2,1-2H3,(H2,23,24,25,26,28)
InChIKeyBUIMLWYIYUGVLM-UHFFFAOYSA-N
XLogP4.26
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol
CID 176573509
imino-[3-(6-methoxy-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-pyrrolidin-1-ylphenyl]-methyl-oxo-λ6-sulfane
CID 176573892
2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 46213940
2-(4-chlorophenyl)sulfonyl-N-(5-chloro-2-piperidin-1-ylphenyl)acetamide
CID 38705177
N-(4-amino-3,5-dichlorophenyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 55463873
4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 146326626
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CID 84690742
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CID 4296426
N-[4-[4-[(2-methyl-8-piperidin-1-ylquinolin-4-yl)amino]phenyl]sulfonylphenyl]acetamide
CID 137376661
2-chloro-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 5092221
N-(2-propyl-5-pyrrolidin-1-yl-1H-indol-6-yl)acetamide
CID 101485435
5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
CID 59793636

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide (CID 176573610) is N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide is [H]N=S(=O)(CC)c1ccc(N2CCCC2)c(-c2[nH]c3nc(NC(C)=O)ncc3c2Cl)c1.
What is the InChIKey of N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide?
The InChIKey is BUIMLWYIYUGVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2S/c1-3-30(22,29)13-6-7-16(27-8-4-5-9-27)14(10-13)18-17(21)15-11-23-20(24-12(2)28)26-19(15)25-18/h6-7,10-11,22H,3-5,8-9H2,1-2H3,(H2,23,24,25,26,28).
What are the key properties of N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide?
N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide has a molecular weight of 446.96 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[5-(ethylsulfonimidoyl)-2-pyrrolidin-1-ylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 176573610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).