4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid

C28H37ClFN5O5S2 — CID 118373861

About 4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid

4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid (PubChem CID 118373861) has the molecular formula C28H37ClFN5O5S2 and a molecular weight of 642.22 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid
• PubChem CID: 118373861
• Molecular Formula: C28H37ClFN5O5S2
• Molecular Weight: 642.22 g/mol
• Exact Mass: 641.19
• IUPAC Name: 4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid
• SMILES: N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C1(c2ccc(Cl)cc2)CCN(S(=O)O)CC1
• InChI: InChI=1S/C28H37ClFN5O5S2/c29-20-8-6-19(7-9-20)28(12-14-34(15-13-28)41(37)38)26(31)27(36)33-25-5-1-4-24(30)23(25)11-10-22-17-32-21-3-2-16-42(39,40)35(22)18-21/h1,4-9,21-22,26,32H,2-3,10-18,31H2,(H,33,36)(H,37,38)/t21-,22+,26-/m1/s1
• InChIKey: CLEPETCLEYNUDF-TVZXLZGTSA-N
• XLogP: 2.61
• TPSA: 145.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.22
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid?

The IUPAC name of 4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid (CID 118373861) is 4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid.

What is the SMILES notation for 4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid?

The canonical SMILES for 4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid is N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C1(c2ccc(Cl)cc2)CCN(S(=O)O)CC1.

What is the InChIKey of 4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid?

The InChIKey is CLEPETCLEYNUDF-TVZXLZGTSA-N. The full InChI is InChI=1S/C28H37ClFN5O5S2/c29-20-8-6-19(7-9-20)28(12-14-34(15-13-28)41(37)38)26(31)27(36)33-25-5-1-4-24(30)23(25)11-10-22-17-32-21-3-2-16-42(39,40)35(22)18-21/h1,4-9,21-22,26,32H,2-3,10-18,31H2,(H,33,36)(H,37,38)/t21-,22+,26-/m1/s1.

What are the key properties of 4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid?

4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid has a molecular weight of 642.22 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-amino-2-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]-4-(4-chlorophenyl)piperidine-1-sulfinic acid is sourced from PubChem (CID 118373861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).