benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate

C34H39Cl3F2N4O8S — CID 123559220

About benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 123559220) has the molecular formula C34H39Cl3F2N4O8S and a molecular weight of 808.13 g/mol. Its IUPAC name is benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 123559220
• Molecular Formula: C34H39Cl3F2N4O8S
• Molecular Weight: 808.13 g/mol
• Exact Mass: 806.15
• IUPAC Name: benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCOC(CN(CC(F)F)C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(CNS(=O)(=O)c1ccc(Cl)cc1Cl)NC(=O)OCc1ccccc1)OCC
• InChI: InChI=1S/C34H39Cl3F2N4O8S/c1-3-49-31(50-4-2)20-43(19-30(38)39)33(45)27(16-22-10-12-24(35)13-11-22)41-32(44)28(42-34(46)51-21-23-8-6-5-7-9-23)18-40-52(47,48)29-15-14-25(36)17-26(29)37/h5-15,17,27-28,30-31,40H,3-4,16,18-21H2,1-2H3,(H,41,44)(H,42,46)
• InChIKey: NXWAAMXFHAVHBM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.13
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate (CID 123559220) is benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate is CCOC(CN(CC(F)F)C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(CNS(=O)(=O)c1ccc(Cl)cc1Cl)NC(=O)OCc1ccccc1)OCC.

What is the InChIKey of benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is NXWAAMXFHAVHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl3F2N4O8S/c1-3-49-31(50-4-2)20-43(19-30(38)39)33(45)27(16-22-10-12-24(35)13-11-22)41-32(44)28(42-34(46)51-21-23-8-6-5-7-9-23)18-40-52(47,48)29-15-14-25(36)17-26(29)37/h5-15,17,27-28,30-31,40H,3-4,16,18-21H2,1-2H3,(H,41,44)(H,42,46).

What are the key properties of benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 808.13 g/mol, XLogP of 5.44, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123559220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).