N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide

C24H26ClN5O2S — CID 142088274

IUPACN-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide
SMILESCCCCC(C)n1cc(-c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C24H26ClN5O2S/c1-3-4-8-16(2)30-14-19(22-23(26)27-15-28-24(22)30)17-11-12-21(20(25)13-17)29-33(31,32)18-9-6-5-7-10-18/h5-7,9-16,29H,3-4,8H2,1-2H3,(H2,26,27,28)
InChIKeyYNPINNJBMNUYJB-UHFFFAOYSA-N
MW484.03 g/mol
LogP5.89
Rot. Bonds8

About N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide

N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide (PubChem CID 142088274) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide
PubChem CID142088274
Molecular FormulaC24H26ClN5O2S
Molecular Weight484.03 g/mol
Exact Mass483.15
IUPAC NameN-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide
SMILESCCCCC(C)n1cc(-c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C24H26ClN5O2S/c1-3-4-8-16(2)30-14-19(22-23(26)27-15-28-24(22)30)17-11-12-21(20(25)13-17)29-33(31,32)18-9-6-5-7-10-18/h5-7,9-16,29H,3-4,8H2,1-2H3,(H2,26,27,28)
InChIKeyYNPINNJBMNUYJB-UHFFFAOYSA-N
XLogP5.89
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.03
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide
CID 58089333
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide
CID 161270563
N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine
CID 142088266
4-(benzenesulfonamido)-3-chloro-N-[(2S)-pentan-2-yl]benzamide
CID 93487479
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide
CID 67220044
N-[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide
CID 46179759
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1-phenylmethanesulfonamide
CID 54222271
methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate
CID 67086469
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide
CID 59981390
4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 19597475
3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol
CID 129147459
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-cyanobenzenesulfonamide
CID 67220052

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide?
The IUPAC name of N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide (CID 142088274) is N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide is CCCCC(C)n1cc(-c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c2c(N)ncnc21.
What is the InChIKey of N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide?
The InChIKey is YNPINNJBMNUYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c1-3-4-8-16(2)30-14-19(22-23(26)27-15-28-24(22)30)17-11-12-21(20(25)13-17)29-33(31,32)18-9-6-5-7-10-18/h5-7,9-16,29H,3-4,8H2,1-2H3,(H2,26,27,28).
What are the key properties of N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide?
N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide has a molecular weight of 484.03 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide is sourced from PubChem (CID 142088274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).