N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide

C16H19N5O2S — CID 54675444

IUPACN-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(C(C)C)c23)c1
InChIInChI=1S/C16H19N5O2S/c1-10(2)13-8-18-15-14(13)16(20-9-19-15)21-11-5-4-6-12(7-11)24(22,23)17-3/h4-10,17H,1-3H3,(H2,18,19,20,21)
InChIKeyMGDKKLPMXIEOJN-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.73
Rot. Bonds5

About N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide

N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide (PubChem CID 54675444) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
PubChem CID54675444
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC NameN-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(C(C)C)c23)c1
InChIInChI=1S/C16H19N5O2S/c1-10(2)13-8-18-15-14(13)16(20-9-19-15)21-11-5-4-6-12(7-11)24(22,23)17-3/h4-10,17H,1-3H3,(H2,18,19,20,21)
InChIKeyMGDKKLPMXIEOJN-UHFFFAOYSA-N
XLogP2.73
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide (CID 54675444) is N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(C(C)C)c23)c1.
What is the InChIKey of N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The InChIKey is MGDKKLPMXIEOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-10(2)13-8-18-15-14(13)16(20-9-19-15)21-11-5-4-6-12(7-11)24(22,23)17-3/h4-10,17H,1-3H3,(H2,18,19,20,21).
What are the key properties of N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide has a molecular weight of 345.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 54675444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).