N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide

C27H21ClN4O3S — CID 162513587

IUPACN-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide
SMILESO=C(NCc1ccc(-c2ncnc3c2ccn3S(=O)(=O)Cc2ccccc2)cc1)c1ccccc1Cl
InChIInChI=1S/C27H21ClN4O3S/c28-24-9-5-4-8-22(24)27(33)29-16-19-10-12-21(13-11-19)25-23-14-15-32(26(23)31-18-30-25)36(34,35)17-20-6-2-1-3-7-20/h1-15,18H,16-17H2,(H,29,33)
InChIKeyJSYAEECJQMMRPF-UHFFFAOYSA-N
MW517.01 g/mol
LogP5.06
Rot. Bonds7

About N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide

N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide (PubChem CID 162513587) has the molecular formula C27H21ClN4O3S and a molecular weight of 517.01 g/mol. Its IUPAC name is N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide
PubChem CID162513587
Molecular FormulaC27H21ClN4O3S
Molecular Weight517.01 g/mol
Exact Mass516.10
IUPAC NameN-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide
SMILESO=C(NCc1ccc(-c2ncnc3c2ccn3S(=O)(=O)Cc2ccccc2)cc1)c1ccccc1Cl
InChIInChI=1S/C27H21ClN4O3S/c28-24-9-5-4-8-22(24)27(33)29-16-19-10-12-21(13-11-19)25-23-14-15-32(26(23)31-18-30-25)36(34,35)17-20-6-2-1-3-7-20/h1-15,18H,16-17H2,(H,29,33)
InChIKeyJSYAEECJQMMRPF-UHFFFAOYSA-N
XLogP5.06
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N-[[4-(furan-3-yl)phenyl]methyl]benzamide
CID 119103308
N-[(4-aminophenyl)methyl]-2-chlorobenzamide
CID 39360992
N-(2-benzylsulfonylethyl)-2-chlorobenzamide
CID 47029455
N-[[4-(2-aminoethyl)phenyl]methyl]-2-chlorobenzamide
CID 62502652
2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 50810862
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
N-benzyl-2-[[4-(morpholin-4-ylsulfonylmethyl)benzoyl]amino]benzamide
CID 28565234
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]phenyl]methoxy]benzamide
CID 101339913
5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine
CID 163387858
2-(2-chlorophenyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]acetamide
CID 47063616
N-[[4-(methylsulfonylmethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 60535333
N-benzyl-4-chloro-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 59854949

Frequently Asked Questions

What is the IUPAC name of N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide?
The IUPAC name of N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide (CID 162513587) is N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide.
What is the SMILES notation for N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide?
The canonical SMILES for N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide is O=C(NCc1ccc(-c2ncnc3c2ccn3S(=O)(=O)Cc2ccccc2)cc1)c1ccccc1Cl.
What is the InChIKey of N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide?
The InChIKey is JSYAEECJQMMRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3S/c28-24-9-5-4-8-22(24)27(33)29-16-19-10-12-21(13-11-19)25-23-14-15-32(26(23)31-18-30-25)36(34,35)17-20-6-2-1-3-7-20/h1-15,18H,16-17H2,(H,29,33).
What are the key properties of N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide?
N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide has a molecular weight of 517.01 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-2-chlorobenzamide is sourced from PubChem (CID 162513587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).