1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea

C31H46Cl2N6O7S — CID 165164548

About 1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea

1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea (PubChem CID 165164548) has the molecular formula C31H46Cl2N6O7S and a molecular weight of 717.72 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea
• PubChem CID: 165164548
• Molecular Formula: C31H46Cl2N6O7S
• Molecular Weight: 717.72 g/mol
• Exact Mass: 716.25
• IUPAC Name: 1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea
• SMILES: CNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N(C)C)c(C)c1
• InChI: InChI=1S/C31H46Cl2N6O7S/c1-21-17-23(7-8-28(21)46-29-25-18-22(32)19-26(33)24(25)20-27(29)39(3)4)47(42,43)38-12-14-45-16-15-44-13-11-37-31(41)36-10-6-5-9-35-30(40)34-2/h7-8,17-19,27,29,38H,5-6,9-16,20H2,1-4H3,(H2,34,35,40)(H2,36,37,41)/t27-,29-/m0/s1
• InChIKey: AFDDFVUNHYWWQW-YTMVLYRLSA-N
• XLogP: 3.23
• TPSA: 159.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.72
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea?

The IUPAC name of 1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea (CID 165164548) is 1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea is CNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N(C)C)c(C)c1.

What is the InChIKey of 1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea?

The InChIKey is AFDDFVUNHYWWQW-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H46Cl2N6O7S/c1-21-17-23(7-8-28(21)46-29-25-18-22(32)19-26(33)24(25)20-27(29)39(3)4)47(42,43)38-12-14-45-16-15-44-13-11-37-31(41)36-10-6-5-9-35-30(40)34-2/h7-8,17-19,27,29,38H,5-6,9-16,20H2,1-4H3,(H2,34,35,40)(H2,36,37,41)/t27-,29-/m0/s1.

What are the key properties of 1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea?

1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea has a molecular weight of 717.72 g/mol, XLogP of 3.23, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-(methylcarbamoylamino)butyl]urea is sourced from PubChem (CID 165164548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).