1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea

C31H46Cl2N4O4S — CID 177116379

About 1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea

1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea (PubChem CID 177116379) has the molecular formula C31H46Cl2N4O4S and a molecular weight of 641.71 g/mol. Its IUPAC name is 1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea.

Molecular Properties

• Compound Name: 1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea
• PubChem CID: 177116379
• Molecular Formula: C31H46Cl2N4O4S
• Molecular Weight: 641.71 g/mol
• Exact Mass: 640.26
• IUPAC Name: 1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea
• SMILES: CCCCNC(=O)NCCCCCCCCNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N(C)C)c(C)c1
• InChI: InChI=1S/C31H46Cl2N4O4S/c1-5-6-15-34-31(38)35-16-11-9-7-8-10-12-17-36-42(39,40)24-13-14-29(22(2)18-24)41-30-26-19-23(32)20-27(33)25(26)21-28(30)37(3)4/h13-14,18-20,28,30,36H,5-12,15-17,21H2,1-4H3,(H2,34,35,38)/t28-,30-/m0/s1
• InChIKey: GLXKYXPHRHUSEN-JDXGNMNLSA-N
• XLogP: 6.63
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea?

The IUPAC name of 1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea (CID 177116379) is 1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea.

What is the SMILES notation for 1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea?

The canonical SMILES for 1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea is CCCCNC(=O)NCCCCCCCCNS(=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-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea?

The InChIKey is GLXKYXPHRHUSEN-JDXGNMNLSA-N. The full InChI is InChI=1S/C31H46Cl2N4O4S/c1-5-6-15-34-31(38)35-16-11-9-7-8-10-12-17-36-42(39,40)24-13-14-29(22(2)18-24)41-30-26-19-23(32)20-27(33)25(26)21-28(30)37(3)4/h13-14,18-20,28,30,36H,5-12,15-17,21H2,1-4H3,(H2,34,35,38)/t28-,30-/m0/s1.

What are the key properties of 1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea?

1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea has a molecular weight of 641.71 g/mol, XLogP of 6.63, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[8-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]octyl]urea is sourced from PubChem (CID 177116379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).