4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide)

C68H70F3N19O10S6 — CID 159748697

About 4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide)

4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide) (PubChem CID 159748697) has the molecular formula C68H70F3N19O10S6 and a molecular weight of 1562.83 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide).

Molecular Properties

• Compound Name: 4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide)
• PubChem CID: 159748697
• Molecular Formula: C68H70F3N19O10S6
• Molecular Weight: 1562.83 g/mol
• Exact Mass: 1561.38
• IUPAC Name: 4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide)
• SMILES: Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCc3ccc(S(N)(=O)=O)cc3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCc3ccc(S(N)(=O)=O)cc3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)O)c2s1.NCCc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/2C23H23FN6O3S2.C14H12FN5O2S.C8H12N2O2S/c2*1-13(16-10-17(24)12-26-11-16)27-23-29-20(21-22(30-23)28-14(2)34-21)19(31)5-3-4-15-6-8-18(9-7-15)35(25,32)33;1-6(8-3-9(15)5-16-4-8)17-14-19-10(13(21)22)11-12(20-14)18-7(2)23-11;9-6-5-7-1-3-8(4-2-7)13(10,11)12/h2*6-13H,3-5H2,1-2H3,(H2,25,32,33)(H,27,29,30);3-6H,1-2H3,(H,21,22)(H,17,19,20);1-4H,5-6,9H2,(H2,10,11,12)/t2*13-;6-;/m000./s1
• InChIKey: NDJLFHCJUWNXPI-TTZWJIQVSA-N
• XLogP: 10.55
• TPSA: 468.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1562.83
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide)?

The IUPAC name of 4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide) (CID 159748697) is 4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide).

What is the SMILES notation for 4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide)?

The canonical SMILES for 4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide) is Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCc3ccc(S(N)(=O)=O)cc3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCc3ccc(S(N)(=O)=O)cc3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)O)c2s1.NCCc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide)?

The InChIKey is NDJLFHCJUWNXPI-TTZWJIQVSA-N. The full InChI is InChI=1S/2C23H23FN6O3S2.C14H12FN5O2S.C8H12N2O2S/c2*1-13(16-10-17(24)12-26-11-16)27-23-29-20(21-22(30-23)28-14(2)34-21)19(31)5-3-4-15-6-8-18(9-7-15)35(25,32)33;1-6(8-3-9(15)5-16-4-8)17-14-19-10(13(21)22)11-12(20-14)18-7(2)23-11;9-6-5-7-1-3-8(4-2-7)13(10,11)12/h2*6-13H,3-5H2,1-2H3,(H2,25,32,33)(H,27,29,30);3-6H,1-2H3,(H,21,22)(H,17,19,20);1-4H,5-6,9H2,(H2,10,11,12)/t2*13-;6-;/m000./s1.

What are the key properties of 4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide)?

4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide) has a molecular weight of 1562.83 g/mol, XLogP of 10.55, 25 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide) is sourced from PubChem (CID 159748697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).