N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide

C21H19N5O3S — CID 162664354

IUPACN-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIInChI=1S/C21H19N5O3S/c1-30(28,29)17-8-6-15(7-9-17)25-19(27)12-14-2-4-16(5-3-14)26-21-18-10-11-22-20(18)23-13-24-21/h2-11,13H,12H2,1H3,(H,25,27)(H2,22,23,24,26)
InChIKeyNJZSWVKVHJSQTQ-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.29
Rot. Bonds6

About N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide

N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide (PubChem CID 162664354) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
PubChem CID162664354
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIInChI=1S/C21H19N5O3S/c1-30(28,29)17-8-6-15(7-9-17)25-19(27)12-14-2-4-16(5-3-14)26-21-18-10-11-22-20(18)23-13-24-21/h2-11,13H,12H2,1H3,(H,25,27)(H2,22,23,24,26)
InChIKeyNJZSWVKVHJSQTQ-UHFFFAOYSA-N
XLogP3.29
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
The IUPAC name of N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide (CID 162664354) is N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
The canonical SMILES for N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide is CS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
The InChIKey is NJZSWVKVHJSQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-30(28,29)17-8-6-15(7-9-17)25-19(27)12-14-2-4-16(5-3-14)26-21-18-10-11-22-20(18)23-13-24-21/h2-11,13H,12H2,1H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide is sourced from PubChem (CID 162664354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).