N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide

C23H22ClN5O3S — CID 70799150

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(O)c1)cn2C1CCCC1
InChIInChI=1S/C23H22ClN5O3S/c24-15-6-8-17(9-7-15)33(31,32)28-19-10-5-14(11-20(19)30)18-12-29(16-3-1-2-4-16)23-21(18)22(25)26-13-27-23/h5-13,16,28,30H,1-4H2,(H2,25,26,27)
InChIKeyOOJSUAXKQJNBRH-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.96
Rot. Bonds5

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide (PubChem CID 70799150) has the molecular formula C23H22ClN5O3S and a molecular weight of 483.98 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide
PubChem CID70799150
Molecular FormulaC23H22ClN5O3S
Molecular Weight483.98 g/mol
Exact Mass483.11
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(O)c1)cn2C1CCCC1
InChIInChI=1S/C23H22ClN5O3S/c24-15-6-8-17(9-7-15)33(31,32)28-19-10-5-14(11-20(19)30)18-12-29(16-3-1-2-4-16)23-21(18)22(25)26-13-27-23/h5-13,16,28,30H,1-4H2,(H2,25,26,27)
InChIKeyOOJSUAXKQJNBRH-UHFFFAOYSA-N
XLogP4.96
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide (CID 70799150) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(O)c1)cn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide?
The InChIKey is OOJSUAXKQJNBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S/c24-15-6-8-17(9-7-15)33(31,32)28-19-10-5-14(11-20(19)30)18-12-29(16-3-1-2-4-16)23-21(18)22(25)26-13-27-23/h5-13,16,28,30H,1-4H2,(H2,25,26,27).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide has a molecular weight of 483.98 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 70799150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).