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

C13H13N5O2S — CID 67995854

IUPACN-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C13H13N5O2S/c1-14-21(19,20)10-4-2-3-9(7-10)18-13-11-5-6-15-12(11)16-8-17-13/h2-8,14H,1H3,(H2,15,16,17,18)
InChIKeyOOBRVBGRWPCKGK-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.61
Rot. Bonds4

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

N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 67995854) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID67995854
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC NameN-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C13H13N5O2S/c1-14-21(19,20)10-4-2-3-9(7-10)18-13-11-5-6-15-12(11)16-8-17-13/h2-8,14H,1H3,(H2,15,16,17,18)
InChIKeyOOBRVBGRWPCKGK-UHFFFAOYSA-N
XLogP1.61
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 67995854) is N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is OOBRVBGRWPCKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-14-21(19,20)10-4-2-3-9(7-10)18-13-11-5-6-15-12(11)16-8-17-13/h2-8,14H,1H3,(H2,15,16,17,18).
What are the key properties of N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 303.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 67995854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).