N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C26H38ClN5O6S — CID 110065548

About N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 110065548) has the molecular formula C26H38ClN5O6S and a molecular weight of 584.14 g/mol. Its IUPAC name is N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 110065548
• Molecular Formula: C26H38ClN5O6S
• Molecular Weight: 584.14 g/mol
• Exact Mass: 583.22
• IUPAC Name: N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• SMILES: COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCNS(=O)(=O)c2c(C)noc2C)Cc2ccc(Cl)cc21
• InChI: InChI=1S/C26H38ClN5O6S/c1-18(2)30-11-6-12-32(25(34)17-37-5)23-15-22(27)8-7-21(23)16-31(14-13-30)24(33)9-10-28-39(35,36)26-19(3)29-38-20(26)4/h7-8,15,18,28H,6,9-14,16-17H2,1-5H3
• InChIKey: BXNPSLNESRNPLT-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.14
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 110065548) is N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCNS(=O)(=O)c2c(C)noc2C)Cc2ccc(Cl)cc21.

What is the InChIKey of N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is BXNPSLNESRNPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN5O6S/c1-18(2)30-11-6-12-32(25(34)17-37-5)23-15-22(27)8-7-21(23)16-31(14-13-30)24(33)9-10-28-39(35,36)26-19(3)29-38-20(26)4/h7-8,15,18,28H,6,9-14,16-17H2,1-5H3.

What are the key properties of N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 584.14 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 110065548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).