N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

C17H20N6O3S — CID 70649090

IUPACN-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C17H20N6O3S/c1-18-27(24,25)12-2-3-15(23-6-8-26-9-7-23)14(10-12)22-17-13-4-5-19-16(13)20-11-21-17/h2-5,10-11,18H,6-9H2,1H3,(H2,19,20,21,22)
InChIKeyWDWFOYNZUZNVNJ-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.45
Rot. Bonds5

About N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 70649090) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID70649090
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC NameN-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C17H20N6O3S/c1-18-27(24,25)12-2-3-15(23-6-8-26-9-7-23)14(10-12)22-17-13-4-5-19-16(13)20-11-21-17/h2-5,10-11,18H,6-9H2,1H3,(H2,19,20,21,22)
InChIKeyWDWFOYNZUZNVNJ-UHFFFAOYSA-N
XLogP1.45
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 70649090) is N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is WDWFOYNZUZNVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-18-27(24,25)12-2-3-15(23-6-8-26-9-7-23)14(10-12)22-17-13-4-5-19-16(13)20-11-21-17/h2-5,10-11,18H,6-9H2,1H3,(H2,19,20,21,22).
What are the key properties of N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 388.45 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 70649090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).