4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide

C13H12BrN5O2S — CID 45272409

IUPAC4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC#CCNc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIInChI=1S/C13H12BrN5O2S/c1-2-7-16-12-11(14)8-17-13(19-12)18-9-3-5-10(6-4-9)22(15,20)21/h1,3-6,8H,7H2,(H2,15,20,21)(H2,16,17,18,19)
InChIKeyHBITXFFJRLBCBB-UHFFFAOYSA-N
MW382.24 g/mol
LogP1.68
Rot. Bonds5

About 4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 45272409) has the molecular formula C13H12BrN5O2S and a molecular weight of 382.24 g/mol. Its IUPAC name is 4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID45272409
Molecular FormulaC13H12BrN5O2S
Molecular Weight382.24 g/mol
Exact Mass380.99
IUPAC Name4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC#CCNc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIInChI=1S/C13H12BrN5O2S/c1-2-7-16-12-11(14)8-17-13(19-12)18-9-3-5-10(6-4-9)22(15,20)21/h1,3-6,8H,7H2,(H2,15,20,21)(H2,16,17,18,19)
InChIKeyHBITXFFJRLBCBB-UHFFFAOYSA-N
XLogP1.68
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 45272409) is 4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide is C#CCNc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is HBITXFFJRLBCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O2S/c1-2-7-16-12-11(14)8-17-13(19-12)18-9-3-5-10(6-4-9)22(15,20)21/h1,3-6,8H,7H2,(H2,15,20,21)(H2,16,17,18,19).
What are the key properties of 4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 382.24 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 45272409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).