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

C14H15N5O2S2 — CID 70648669

IUPACN-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(SC)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C14H15N5O2S2/c1-15-23(20,21)9-3-4-12(22-2)11(7-9)19-14-10-5-6-16-13(10)17-8-18-14/h3-8,15H,1-2H3,(H2,16,17,18,19)
InChIKeyWWPCAGBNNMVKMH-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.33
Rot. Bonds5

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

N-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 70648669) has the molecular formula C14H15N5O2S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is N-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID70648669
Molecular FormulaC14H15N5O2S2
Molecular Weight349.44 g/mol
Exact Mass349.07
IUPAC NameN-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(SC)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C14H15N5O2S2/c1-15-23(20,21)9-3-4-12(22-2)11(7-9)19-14-10-5-6-16-13(10)17-8-18-14/h3-8,15H,1-2H3,(H2,16,17,18,19)
InChIKeyWWPCAGBNNMVKMH-UHFFFAOYSA-N
XLogP2.33
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of N-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 70648669) is N-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for N-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for N-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(SC)c(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of N-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is WWPCAGBNNMVKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S2/c1-15-23(20,21)9-3-4-12(22-2)11(7-9)19-14-10-5-6-16-13(10)17-8-18-14/h3-8,15H,1-2H3,(H2,16,17,18,19).
What are the key properties of N-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
N-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 349.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfanyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 70648669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).