N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide

C15H12BrN5O2S — CID 5329093

IUPACN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C15H12BrN5O2S/c1-2-24(22,23)21-14-7-12-13(8-17-14)18-9-19-15(12)20-11-5-3-4-10(16)6-11/h2-9H,1H2,(H,17,21)(H,18,19,20)
InChIKeyDECUBVXBHCLQNY-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.42
Rot. Bonds5

About N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide

N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide (PubChem CID 5329093) has the molecular formula C15H12BrN5O2S and a molecular weight of 406.27 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide
PubChem CID5329093
Molecular FormulaC15H12BrN5O2S
Molecular Weight406.27 g/mol
Exact Mass404.99
IUPAC NameN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C15H12BrN5O2S/c1-2-24(22,23)21-14-7-12-13(8-17-14)18-9-19-15(12)20-11-5-3-4-10(16)6-11/h2-9H,1H2,(H,17,21)(H,18,19,20)
InChIKeyDECUBVXBHCLQNY-UHFFFAOYSA-N
XLogP3.42
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide?
The IUPAC name of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide (CID 5329093) is N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide.
What is the SMILES notation for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide?
The canonical SMILES for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide is C=CS(=O)(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide?
The InChIKey is DECUBVXBHCLQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O2S/c1-2-24(22,23)21-14-7-12-13(8-17-14)18-9-19-15(12)20-11-5-3-4-10(16)6-11/h2-9H,1H2,(H,17,21)(H,18,19,20).
What are the key properties of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide?
N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide has a molecular weight of 406.27 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide is sourced from PubChem (CID 5329093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).