(E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide

C34H44Cl2N6O8S4 — CID 142159101

About (E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide

(E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide (PubChem CID 142159101) has the molecular formula C34H44Cl2N6O8S4 and a molecular weight of 863.93 g/mol. Its IUPAC name is (E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
• PubChem CID: 142159101
• Molecular Formula: C34H44Cl2N6O8S4
• Molecular Weight: 863.93 g/mol
• Exact Mass: 862.15
• IUPAC Name: (E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
• SMILES: O=C(CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O)N1CC2CC(C1)CN(C(=O)CN1CCC[C@H](NS(=O)(=O)/C=C/C3CCC=C(Cl)S3)C1=O)C2
• InChI: InChI=1S/C34H44Cl2N6O8S4/c35-29-7-1-4-25(51-29)10-14-53(47,48)37-27-5-2-12-39(33(27)45)21-31(43)41-17-23-16-24(18-41)20-42(19-23)32(44)22-40-13-3-6-28(34(40)46)38-54(49,50)15-11-26-8-9-30(36)52-26/h7-11,14-15,23-25,27-28,37-38H,1-6,12-13,16-22H2/b14-10+,15-11+/t23?,24?,25?,27-,28?/m0/s1
• InChIKey: WLHXKUZCKUQYQT-BXVZHRBVSA-N
• XLogP: 2.99
• TPSA: 173.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	863.93
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?

The IUPAC name of (E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide (CID 142159101) is (E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide.

What is the SMILES notation for (E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?

The canonical SMILES for (E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide is O=C(CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O)N1CC2CC(C1)CN(C(=O)CN1CCC[C@H](NS(=O)(=O)/C=C/C3CCC=C(Cl)S3)C1=O)C2.

What is the InChIKey of (E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?

The InChIKey is WLHXKUZCKUQYQT-BXVZHRBVSA-N. The full InChI is InChI=1S/C34H44Cl2N6O8S4/c35-29-7-1-4-25(51-29)10-14-53(47,48)37-27-5-2-12-39(33(27)45)21-31(43)41-17-23-16-24(18-41)20-42(19-23)32(44)22-40-13-3-6-28(34(40)46)38-54(49,50)15-11-26-8-9-30(36)52-26/h7-11,14-15,23-25,27-28,37-38H,1-6,12-13,16-22H2/b14-10+,15-11+/t23?,24?,25?,27-,28?/m0/s1.

What are the key properties of (E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?

(E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide has a molecular weight of 863.93 g/mol, XLogP of 2.99, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(6-chloro-3,4-dihydro-2H-thiopyran-2-yl)-N-[(3S)-1-[2-[7-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 142159101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).