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

C34H40Cl2F2N4O8S — CID 123240851

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

benzyl N-[3-[(2,4-dichlorophenyl)sulfonylamino]-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 123240851) has the molecular formula C34H40Cl2F2N4O8S and a molecular weight of 773.68 g/mol. Its IUPAC name is benzyl N-[3-[(2,4-dichlorophenyl)sulfonylamino]-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[(2,4-dichlorophenyl)sulfonylamino]-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 123240851
• Molecular Formula: C34H40Cl2F2N4O8S
• Molecular Weight: 773.68 g/mol
• Exact Mass: 772.19
• IUPAC Name: benzyl N-[3-[(2,4-dichlorophenyl)sulfonylamino]-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCOC(CN(CC)C(=O)C(Cc1ccc(F)c(F)c1)NC(=O)C(CNS(=O)(=O)c1ccc(Cl)cc1Cl)NC(=O)OCc1ccccc1)OCC
• InChI: InChI=1S/C34H40Cl2F2N4O8S/c1-4-42(20-31(48-5-2)49-6-3)33(44)28(17-23-12-14-26(37)27(38)16-23)40-32(43)29(41-34(45)50-21-22-10-8-7-9-11-22)19-39-51(46,47)30-15-13-24(35)18-25(30)36/h7-16,18,28-29,31,39H,4-6,17,19-21H2,1-3H3,(H,40,43)(H,41,45)
• InChIKey: HNEXZDBDWNPCIS-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.68
LogP ≤ 5	4.82
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-[3-[(2,4-dichlorophenyl)sulfonylamino]-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[3-[(2,4-dichlorophenyl)sulfonylamino]-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 123240851) is benzyl N-[3-[(2,4-dichlorophenyl)sulfonylamino]-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[3-[(2,4-dichlorophenyl)sulfonylamino]-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCOC(CN(CC)C(=O)C(Cc1ccc(F)c(F)c1)NC(=O)C(CNS(=O)(=O)c1ccc(Cl)cc1Cl)NC(=O)OCc1ccccc1)OCC.

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

The InChIKey is HNEXZDBDWNPCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2F2N4O8S/c1-4-42(20-31(48-5-2)49-6-3)33(44)28(17-23-12-14-26(37)27(38)16-23)40-32(43)29(41-34(45)50-21-22-10-8-7-9-11-22)19-39-51(46,47)30-15-13-24(35)18-25(30)36/h7-16,18,28-29,31,39H,4-6,17,19-21H2,1-3H3,(H,40,43)(H,41,45).

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

benzyl N-[3-[(2,4-dichlorophenyl)sulfonylamino]-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 773.68 g/mol, XLogP of 4.82, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[(2,4-dichlorophenyl)sulfonylamino]-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123240851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).