1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea

C27H27ClN6O5S — CID 59714325

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea
SMILESCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)cc1
InChIInChI=1S/C27H27ClN6O5S/c1-3-15-29-26(36)33-40(38,39)20-12-10-19(11-13-20)30-27(37)32-24-25(35)34(2)22-14-9-18(28)16-21(22)23(31-24)17-7-5-4-6-8-17/h4-14,16,24H,3,15H2,1-2H3,(H2,29,33,36)(H2,30,32,37)
InChIKeyIMAGTKBARFAARU-UHFFFAOYSA-N
MW583.07 g/mol
LogP3.70
Rot. Bonds7

About 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea (PubChem CID 59714325) has the molecular formula C27H27ClN6O5S and a molecular weight of 583.07 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea
PubChem CID59714325
Molecular FormulaC27H27ClN6O5S
Molecular Weight583.07 g/mol
Exact Mass582.15
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea
SMILESCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)cc1
InChIInChI=1S/C27H27ClN6O5S/c1-3-15-29-26(36)33-40(38,39)20-12-10-19(11-13-20)30-27(37)32-24-25(35)34(2)22-14-9-18(28)16-21(22)23(31-24)17-7-5-4-6-8-17/h4-14,16,24H,3,15H2,1-2H3,(H2,29,33,36)(H2,30,32,37)
InChIKeyIMAGTKBARFAARU-UHFFFAOYSA-N
XLogP3.70
TPSA149.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.07
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea (CID 59714325) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea is CCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)cc1.
What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea?
The InChIKey is IMAGTKBARFAARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O5S/c1-3-15-29-26(36)33-40(38,39)20-12-10-19(11-13-20)30-27(37)32-24-25(35)34(2)22-14-9-18(28)16-21(22)23(31-24)17-7-5-4-6-8-17/h4-14,16,24H,3,15H2,1-2H3,(H2,29,33,36)(H2,30,32,37).
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea has a molecular weight of 583.07 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(propylcarbamoylsulfamoyl)phenyl]urea is sourced from PubChem (CID 59714325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).