(1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C31H41ClN4O6S — CID 158869216

About (1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 158869216) has the molecular formula C31H41ClN4O6S and a molecular weight of 633.21 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 158869216
• Molecular Formula: C31H41ClN4O6S
• Molecular Weight: 633.21 g/mol
• Exact Mass: 632.24
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)Nc4ccc(Cl)cc4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)C3CC3)C(=O)N2C1
• InChI: InChI=1S/C31H41ClN4O6S/c1-2-20-16-26-27(37)18-31(30(40)35-43(41,42)34-24-14-12-23(32)13-15-24)17-22(31)8-6-4-3-5-7-9-25(29(39)36(26)19-20)33-28(38)21-10-11-21/h6,8,12-15,20-22,25-26,34H,2-5,7,9-11,16-19H2,1H3,(H,33,38)(H,35,40)/b8-6-/t20-,22-,25+,26+,31-/m1/s1
• InChIKey: JBQARTZOFYJDES-UXUSRPIGSA-N
• XLogP: 4.12
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.21
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 158869216) is (1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)Nc4ccc(Cl)cc4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)C3CC3)C(=O)N2C1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is JBQARTZOFYJDES-UXUSRPIGSA-N. The full InChI is InChI=1S/C31H41ClN4O6S/c1-2-20-16-26-27(37)18-31(30(40)35-43(41,42)34-24-14-12-23(32)13-15-24)17-22(31)8-6-4-3-5-7-9-25(29(39)36(26)19-20)33-28(38)21-10-11-21/h6,8,12-15,20-22,25-26,34H,2-5,7,9-11,16-19H2,1H3,(H,33,38)(H,35,40)/b8-6-/t20-,22-,25+,26+,31-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 633.21 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 158869216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).