4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

C25H37N7O3S — CID 67163752

IUPAC4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCC(C)N(CCCCNS(=O)(=O)c1ccc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1)C(C)C
InChIInChI=1S/C25H37N7O3S/c1-19(2)32(20(3)4)16-6-5-11-30-36(34,35)22-9-7-21(8-10-22)25(33)31(17-23-26-12-13-27-23)18-24-28-14-15-29-24/h7-10,12-15,19-20,30H,5-6,11,16-18H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyDHNPJVQGAMHJJM-UHFFFAOYSA-N
MW515.68 g/mol
LogP3.15
Rot. Bonds14

About 4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 67163752) has the molecular formula C25H37N7O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID67163752
Molecular FormulaC25H37N7O3S
Molecular Weight515.68 g/mol
Exact Mass515.27
IUPAC Name4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCC(C)N(CCCCNS(=O)(=O)c1ccc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1)C(C)C
InChIInChI=1S/C25H37N7O3S/c1-19(2)32(20(3)4)16-6-5-11-30-36(34,35)22-9-7-21(8-10-22)25(33)31(17-23-26-12-13-27-23)18-24-28-14-15-29-24/h7-10,12-15,19-20,30H,5-6,11,16-18H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyDHNPJVQGAMHJJM-UHFFFAOYSA-N
XLogP3.15
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 67163752) is 4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is CC(C)N(CCCCNS(=O)(=O)c1ccc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1)C(C)C.
What is the InChIKey of 4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is DHNPJVQGAMHJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O3S/c1-19(2)32(20(3)4)16-6-5-11-30-36(34,35)22-9-7-21(8-10-22)25(33)31(17-23-26-12-13-27-23)18-24-28-14-15-29-24/h7-10,12-15,19-20,30H,5-6,11,16-18H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 515.68 g/mol, XLogP of 3.15, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 67163752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).