N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide

C31H34FN3O6S2 — CID 122488468

About N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide (PubChem CID 122488468) has the molecular formula C31H34FN3O6S2 and a molecular weight of 627.76 g/mol. Its IUPAC name is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
• PubChem CID: 122488468
• Molecular Formula: C31H34FN3O6S2
• Molecular Weight: 627.76 g/mol
• Exact Mass: 627.19
• IUPAC Name: N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
• SMILES: CS(=O)(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCN[C@@H]3C[C@H]3c3ccc(F)cc3)C(=O)N3CCS(=O)(=O)CC3)cc2)cc1
• InChI: InChI=1S/C31H34FN3O6S2/c1-42(38,39)26-12-8-22(9-13-26)21-2-4-24(5-3-21)30(36)34-28(31(37)35-16-18-43(40,41)19-17-35)14-15-33-29-20-27(29)23-6-10-25(32)11-7-23/h2-13,27-29,33H,14-20H2,1H3,(H,34,36)/t27-,28-,29+/m0/s1
• InChIKey: VNQAHEPKFRPBAB-YTCPBCGMSA-N
• XLogP: 2.79
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.76
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide?

The IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide (CID 122488468) is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide.

What is the SMILES notation for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide?

The canonical SMILES for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide is CS(=O)(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCN[C@@H]3C[C@H]3c3ccc(F)cc3)C(=O)N3CCS(=O)(=O)CC3)cc2)cc1.

What is the InChIKey of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide?

The InChIKey is VNQAHEPKFRPBAB-YTCPBCGMSA-N. The full InChI is InChI=1S/C31H34FN3O6S2/c1-42(38,39)26-12-8-22(9-13-26)21-2-4-24(5-3-21)30(36)34-28(31(37)35-16-18-43(40,41)19-17-35)14-15-33-29-20-27(29)23-6-10-25(32)11-7-23/h2-13,27-29,33H,14-20H2,1H3,(H,34,36)/t27-,28-,29+/m0/s1.

What are the key properties of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide?

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide has a molecular weight of 627.76 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 122488468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).