N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide

C32H36N4O5S3 — CID 153254231

About N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide

N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide (PubChem CID 153254231) has the molecular formula C32H36N4O5S3 and a molecular weight of 652.86 g/mol. Its IUPAC name is N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide
• PubChem CID: 153254231
• Molecular Formula: C32H36N4O5S3
• Molecular Weight: 652.86 g/mol
• Exact Mass: 652.18
• IUPAC Name: N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide
• SMILES: CN(c1nc([C@@H]2CCCC[C@H]2C(=O)CC2(C#N)CC2)c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)s1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H36N4O5S3/c1-35(44(40,41)25-7-3-2-4-8-25)31-34-29(27-10-6-5-9-26(27)28(37)21-32(22-33)15-16-32)30(42-31)23-11-13-24(14-12-23)36-17-19-43(38,39)20-18-36/h2-4,7-8,11-14,26-27H,5-6,9-10,15-21H2,1H3/t26-,27-/m1/s1
• InChIKey: WTYDJSPAJQNKSQ-KAYWLYCHSA-N
• XLogP: 5.41
• TPSA: 128.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.86
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide?

The IUPAC name of N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide (CID 153254231) is N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide.

What is the SMILES notation for N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide?

The canonical SMILES for N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide is CN(c1nc([C@@H]2CCCC[C@H]2C(=O)CC2(C#N)CC2)c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)s1)S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide?

The InChIKey is WTYDJSPAJQNKSQ-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H36N4O5S3/c1-35(44(40,41)25-7-3-2-4-8-25)31-34-29(27-10-6-5-9-26(27)28(37)21-32(22-33)15-16-32)30(42-31)23-11-13-24(14-12-23)36-17-19-43(38,39)20-18-36/h2-4,7-8,11-14,26-27H,5-6,9-10,15-21H2,1H3/t26-,27-/m1/s1.

What are the key properties of N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide?

N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 652.86 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 153254231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).