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

C26H32N4O4S2 — CID 139791307

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

N-[(2S)-2-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide (PubChem CID 139791307) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
• PubChem CID: 139791307
• Molecular Formula: C26H32N4O4S2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.19
• IUPAC Name: N-[(2S)-2-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-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@@](C)(C(=O)N2CCC[C@@H]2CO)c2nc3ccccc3s2)C1
• InChI: InChI=1S/C26H32N4O4S2/c1-25(2)14-17-8-6-12-21(22(17)27-16-25)36(33,34)29-26(3,24(32)30-13-7-9-18(30)15-31)23-28-19-10-4-5-11-20(19)35-23/h4-6,8,10-12,18,27,29,31H,7,9,13-16H2,1-3H3/t18-,26-/m1/s1
• InChIKey: KLZIPUKVEKPRPS-WXTAPIANSA-N
• XLogP: 3.47
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide (CID 139791307) is N-[(2S)-2-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide.

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

The canonical SMILES for N-[(2S)-2-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-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@@](C)(C(=O)N2CCC[C@@H]2CO)c2nc3ccccc3s2)C1.

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

The InChIKey is KLZIPUKVEKPRPS-WXTAPIANSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c1-25(2)14-17-8-6-12-21(22(17)27-16-25)36(33,34)29-26(3,24(32)30-13-7-9-18(30)15-31)23-28-19-10-4-5-11-20(19)35-23/h4-6,8,10-12,18,27,29,31H,7,9,13-16H2,1-3H3/t18-,26-/m1/s1.

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

N-[(2S)-2-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide has a molecular weight of 528.70 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(1,3-benzothiazol-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide is sourced from PubChem (CID 139791307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).