[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine

C42H54F2N8O10S4 — CID 170159456

About [2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine

[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine (PubChem CID 170159456) has the molecular formula C42H54F2N8O10S4 and a molecular weight of 997.20 g/mol. Its IUPAC name is [2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine.

Molecular Properties

• Compound Name: [2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine
• PubChem CID: 170159456
• Molecular Formula: C42H54F2N8O10S4
• Molecular Weight: 997.20 g/mol
• Exact Mass: 996.28
• IUPAC Name: [2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine
• SMILES: NCc1ccnc(OCC2CC(c3ccc(F)cc3)CN2S(=O)(=O)N2CCS(=O)(=O)CC2)c1.NCc1ccnc(OCC2CC(c3ccccc3F)CN2S(=O)(=O)N2CCS(=O)(=O)CC2)c1
• InChI: InChI=1S/2C21H27FN4O5S2/c22-19-3-1-17(2-4-19)18-12-20(15-31-21-11-16(13-23)5-6-24-21)26(14-18)33(29,30)25-7-9-32(27,28)10-8-25;22-20-4-2-1-3-19(20)17-12-18(15-31-21-11-16(13-23)5-6-24-21)26(14-17)33(29,30)25-7-9-32(27,28)10-8-25/h1-6,11,18,20H,7-10,12-15,23H2;1-6,11,17-18H,7-10,12-15,23H2
• InChIKey: KVFKPEAGTILSCV-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 245.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.20
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine?

The IUPAC name of [2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine (CID 170159456) is [2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine.

What is the SMILES notation for [2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine?

The canonical SMILES for [2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine is NCc1ccnc(OCC2CC(c3ccc(F)cc3)CN2S(=O)(=O)N2CCS(=O)(=O)CC2)c1.NCc1ccnc(OCC2CC(c3ccccc3F)CN2S(=O)(=O)N2CCS(=O)(=O)CC2)c1.

What is the InChIKey of [2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine?

The InChIKey is KVFKPEAGTILSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27FN4O5S2/c22-19-3-1-17(2-4-19)18-12-20(15-31-21-11-16(13-23)5-6-24-21)26(14-18)33(29,30)25-7-9-32(27,28)10-8-25;22-20-4-2-1-3-19(20)17-12-18(15-31-21-11-16(13-23)5-6-24-21)26(14-17)33(29,30)25-7-9-32(27,28)10-8-25/h1-6,11,18,20H,7-10,12-15,23H2;1-6,11,17-18H,7-10,12-15,23H2.

What are the key properties of [2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine?

[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine has a molecular weight of 997.20 g/mol, XLogP of 1.78, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(2-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine;[2-[[1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]methanamine is sourced from PubChem (CID 170159456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).