3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide

C17H19ClN6O3S — CID 67992962

IUPAC3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCOCC2)c(CNc2ncnc3[nH]cc(Cl)c23)c1
InChIInChI=1S/C17H19ClN6O3S/c18-13-9-21-17-15(13)16(22-10-23-17)20-8-11-7-12(28(19,25)26)1-2-14(11)24-3-5-27-6-4-24/h1-2,7,9-10H,3-6,8H2,(H2,19,25,26)(H2,20,21,22,23)
InChIKeyDZHJITTZJUPPMO-UHFFFAOYSA-N
MW422.90 g/mol
LogP1.71
Rot. Bonds5

About 3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide

3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide (PubChem CID 67992962) has the molecular formula C17H19ClN6O3S and a molecular weight of 422.90 g/mol. Its IUPAC name is 3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide
PubChem CID67992962
Molecular FormulaC17H19ClN6O3S
Molecular Weight422.90 g/mol
Exact Mass422.09
IUPAC Name3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCOCC2)c(CNc2ncnc3[nH]cc(Cl)c23)c1
InChIInChI=1S/C17H19ClN6O3S/c18-13-9-21-17-15(13)16(22-10-23-17)20-8-11-7-12(28(19,25)26)1-2-14(11)24-3-5-27-6-4-24/h1-2,7,9-10H,3-6,8H2,(H2,19,25,26)(H2,20,21,22,23)
InChIKeyDZHJITTZJUPPMO-UHFFFAOYSA-N
XLogP1.71
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide?
The IUPAC name of 3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide (CID 67992962) is 3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide is NS(=O)(=O)c1ccc(N2CCOCC2)c(CNc2ncnc3[nH]cc(Cl)c23)c1.
What is the InChIKey of 3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide?
The InChIKey is DZHJITTZJUPPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O3S/c18-13-9-21-17-15(13)16(22-10-23-17)20-8-11-7-12(28(19,25)26)1-2-14(11)24-3-5-27-6-4-24/h1-2,7,9-10H,3-6,8H2,(H2,19,25,26)(H2,20,21,22,23).
What are the key properties of 3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide?
3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide has a molecular weight of 422.90 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 67992962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).