[1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate

C28H37BrCl2N4O8S — CID 151774556

About [1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate

[1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate (PubChem CID 151774556) has the molecular formula C28H37BrCl2N4O8S and a molecular weight of 740.50 g/mol. Its IUPAC name is [1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate
• PubChem CID: 151774556
• Molecular Formula: C28H37BrCl2N4O8S
• Molecular Weight: 740.50 g/mol
• Exact Mass: 738.09
• IUPAC Name: [1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate
• SMILES: CCOC(CN(C(=O)C(Cc1ccc(Br)cc1)NC(=O)C(CNS(=O)(=O)c1ccc(Cl)cc1Cl)OC(N)=O)C(C)C)OCC
• InChI: InChI=1S/C28H37BrCl2N4O8S/c1-5-41-25(42-6-2)16-35(17(3)4)27(37)22(13-18-7-9-19(29)10-8-18)34-26(36)23(43-28(32)38)15-33-44(39,40)24-12-11-20(30)14-21(24)31/h7-12,14,17,22-23,25,33H,5-6,13,15-16H2,1-4H3,(H2,32,38)(H,34,36)
• InChIKey: RTHSIDDHTMUWPH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 166.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.50
LogP ≤ 5	3.86
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 [1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate?

The IUPAC name of [1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate (CID 151774556) is [1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate.

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

The canonical SMILES for [1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate is CCOC(CN(C(=O)C(Cc1ccc(Br)cc1)NC(=O)C(CNS(=O)(=O)c1ccc(Cl)cc1Cl)OC(N)=O)C(C)C)OCC.

What is the InChIKey of [1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate?

The InChIKey is RTHSIDDHTMUWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrCl2N4O8S/c1-5-41-25(42-6-2)16-35(17(3)4)27(37)22(13-18-7-9-19(29)10-8-18)34-26(36)23(43-28(32)38)15-33-44(39,40)24-12-11-20(30)14-21(24)31/h7-12,14,17,22-23,25,33H,5-6,13,15-16H2,1-4H3,(H2,32,38)(H,34,36).

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

[1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate has a molecular weight of 740.50 g/mol, XLogP of 3.86, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 151774556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).