N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide

C27H34FN5O3S2 — CID 139791259

About N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide

N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide (PubChem CID 139791259) has the molecular formula C27H34FN5O3S2 and a molecular weight of 559.73 g/mol. Its IUPAC name is N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
• PubChem CID: 139791259
• Molecular Formula: C27H34FN5O3S2
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.21
• IUPAC Name: N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
• SMILES: CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCN(CCF)CC2)C1
• InChI: InChI=1S/C27H34FN5O3S2/c1-27(2)17-19-6-5-9-23(25(19)29-18-27)38(35,36)31-21(16-24-30-20-7-3-4-8-22(20)37-24)26(34)33-14-12-32(11-10-28)13-15-33/h3-9,21,29,31H,10-18H2,1-2H3/t21-/m0/s1
• InChIKey: NSCFTAOEUYLFLS-NRFANRHFSA-N
• XLogP: 3.29
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide?

The IUPAC name of N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide (CID 139791259) is N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide.

What is the SMILES notation for N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide?

The canonical SMILES for N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide is CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCN(CCF)CC2)C1.

What is the InChIKey of N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide?

The InChIKey is NSCFTAOEUYLFLS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34FN5O3S2/c1-27(2)17-19-6-5-9-23(25(19)29-18-27)38(35,36)31-21(16-24-30-20-7-3-4-8-22(20)37-24)26(34)33-14-12-32(11-10-28)13-15-33/h3-9,21,29,31H,10-18H2,1-2H3/t21-/m0/s1.

What are the key properties of N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide?

N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide has a molecular weight of 559.73 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide is sourced from PubChem (CID 139791259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).