[4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine

C16H15ClN4O2S — CID 174556899

IUPAC[4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine
SMILESNCc1ccc(C=CCS(=O)(=O)n2ccc3cnc(Cl)nc32)cc1
InChIInChI=1S/C16H15ClN4O2S/c17-16-19-11-14-7-8-21(15(14)20-16)24(22,23)9-1-2-12-3-5-13(10-18)6-4-12/h1-8,11H,9-10,18H2
InChIKeyIKJYEKINJFFODX-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.43
Rot. Bonds5

About [4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine

[4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine (PubChem CID 174556899) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is [4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine
PubChem CID174556899
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name[4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine
SMILESNCc1ccc(C=CCS(=O)(=O)n2ccc3cnc(Cl)nc32)cc1
InChIInChI=1S/C16H15ClN4O2S/c17-16-19-11-14-7-8-21(15(14)20-16)24(22,23)9-1-2-12-3-5-13(10-18)6-4-12/h1-8,11H,9-10,18H2
InChIKeyIKJYEKINJFFODX-UHFFFAOYSA-N
XLogP2.43
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine?
The IUPAC name of [4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine (CID 174556899) is [4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine.
What is the SMILES notation for [4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine?
The canonical SMILES for [4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine is NCc1ccc(C=CCS(=O)(=O)n2ccc3cnc(Cl)nc32)cc1.
What is the InChIKey of [4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine?
The InChIKey is IKJYEKINJFFODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c17-16-19-11-14-7-8-21(15(14)20-16)24(22,23)9-1-2-12-3-5-13(10-18)6-4-12/h1-8,11H,9-10,18H2.
What are the key properties of [4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine?
[4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine has a molecular weight of 362.84 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine is sourced from PubChem (CID 174556899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).