(2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide

C28H29N3O7S — CID 98098920

About (2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide

(2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide (PubChem CID 98098920) has the molecular formula C28H29N3O7S and a molecular weight of 551.62 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide
• PubChem CID: 98098920
• Molecular Formula: C28H29N3O7S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.17
• IUPAC Name: (2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide
• SMILES: COc1cccc(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1
• InChI: InChI=1S/C28H29N3O7S/c1-37-21-12-7-11-20(17-21)31(25(32)18-30-28(34)22-13-5-6-15-24(22)39(30,35)36)26(23-14-8-16-38-23)27(33)29-19-9-3-2-4-10-19/h5-8,11-17,19,26H,2-4,9-10,18H2,1H3,(H,29,33)/t26-/m1/s1
• InChIKey: UUKCVMGYOLDPRI-AREMUKBSSA-N
• XLogP: 3.66
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide?

The IUPAC name of (2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide (CID 98098920) is (2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide is COc1cccc(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1.

What is the InChIKey of (2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide?

The InChIKey is UUKCVMGYOLDPRI-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29N3O7S/c1-37-21-12-7-11-20(17-21)31(25(32)18-30-28(34)22-13-5-6-15-24(22)39(30,35)36)26(23-14-8-16-38-23)27(33)29-19-9-3-2-4-10-19/h5-8,11-17,19,26H,2-4,9-10,18H2,1H3,(H,29,33)/t26-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide?

(2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide has a molecular weight of 551.62 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide is sourced from PubChem (CID 98098920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).