N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide

C20H19BrN6O2S — CID 10480592

IUPACN-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
SMILESNCCNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H19BrN6O2S/c21-17-13-23-27-19(12-18(26-20(17)27)14-4-2-1-3-5-14)25-15-6-8-16(9-7-15)30(28,29)24-11-10-22/h1-9,12-13,24-25H,10-11,22H2
InChIKeySFQRSNYBDIIKQR-UHFFFAOYSA-N
MW487.38 g/mol
LogP3.14
Rot. Bonds7

About N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide

N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide (PubChem CID 10480592) has the molecular formula C20H19BrN6O2S and a molecular weight of 487.38 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
PubChem CID10480592
Molecular FormulaC20H19BrN6O2S
Molecular Weight487.38 g/mol
Exact Mass486.05
IUPAC NameN-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
SMILESNCCNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H19BrN6O2S/c21-17-13-23-27-19(12-18(26-20(17)27)14-4-2-1-3-5-14)25-15-6-8-16(9-7-15)30(28,29)24-11-10-22/h1-9,12-13,24-25H,10-11,22H2
InChIKeySFQRSNYBDIIKQR-UHFFFAOYSA-N
XLogP3.14
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide (CID 10480592) is N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide is NCCNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?
The InChIKey is SFQRSNYBDIIKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O2S/c21-17-13-23-27-19(12-18(26-20(17)27)14-4-2-1-3-5-14)25-15-6-8-16(9-7-15)30(28,29)24-11-10-22/h1-9,12-13,24-25H,10-11,22H2.
What are the key properties of N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?
N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide has a molecular weight of 487.38 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide is sourced from PubChem (CID 10480592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).