1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H51F2N5O7S2 — CID 23398953

About 1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23398953) has the molecular formula C33H51F2N5O7S2 and a molecular weight of 731.93 g/mol. Its IUPAC name is 1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 23398953
• Molecular Formula: C33H51F2N5O7S2
• Molecular Weight: 731.93 g/mol
• Exact Mass: 731.32
• IUPAC Name: 1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(S(=O)(=O)N(C)C)c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C33H51F2N5O7S2/c1-8-11-14-40(37-48(44,45)23(4)5)22-31(41)30(17-24-15-27(34)21-28(35)16-24)36-32(42)25-18-26(33(43)39(12-9-2)13-10-3)20-29(19-25)49(46,47)38(6)7/h15-16,18-21,23,30-31,37,41H,8-14,17,22H2,1-7H3,(H,36,42)
• InChIKey: SJSKXCIERDICRG-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.93
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23398953) is 1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(S(=O)(=O)N(C)C)c1)NS(=O)(=O)C(C)C.

What is the InChIKey of 1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is SJSKXCIERDICRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51F2N5O7S2/c1-8-11-14-40(37-48(44,45)23(4)5)22-31(41)30(17-24-15-27(34)21-28(35)16-24)36-32(42)25-18-26(33(43)39(12-9-2)13-10-3)20-29(19-25)49(46,47)38(6)7/h15-16,18-21,23,30-31,37,41H,8-14,17,22H2,1-7H3,(H,36,42).

What are the key properties of 1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 731.93 g/mol, XLogP of 3.52, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[butyl-(propan-2-ylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).