N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide

C27H24F2N4O5S — CID 10460315

IUPACN-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide
SMILESCC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1N=C(S(=O)(=O)c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H24F2N4O5S/c1-16(24(34)30-15-17-12-18(28)14-19(29)13-17)25(35)31-23-27(36)33(2)22-11-7-6-10-21(22)26(32-23)39(37,38)20-8-4-3-5-9-20/h3-14,16,23H,15H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyLTWMZTGZHCQLFQ-UHFFFAOYSA-N
MW554.58 g/mol
LogP2.56
Rot. Bonds6

About N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide

N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide (PubChem CID 10460315) has the molecular formula C27H24F2N4O5S and a molecular weight of 554.58 g/mol. Its IUPAC name is N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide.

Molecular Properties

Compound NameN-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide
PubChem CID10460315
Molecular FormulaC27H24F2N4O5S
Molecular Weight554.58 g/mol
Exact Mass554.14
IUPAC NameN-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide
SMILESCC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1N=C(S(=O)(=O)c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H24F2N4O5S/c1-16(24(34)30-15-17-12-18(28)14-19(29)13-17)25(35)31-23-27(36)33(2)22-11-7-6-10-21(22)26(32-23)39(37,38)20-8-4-3-5-9-20/h3-14,16,23H,15H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyLTWMZTGZHCQLFQ-UHFFFAOYSA-N
XLogP2.56
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide?
The IUPAC name of N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide (CID 10460315) is N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide.
What is the SMILES notation for N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide?
The canonical SMILES for N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide is CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1N=C(S(=O)(=O)c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide?
The InChIKey is LTWMZTGZHCQLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O5S/c1-16(24(34)30-15-17-12-18(28)14-19(29)13-17)25(35)31-23-27(36)33(2)22-11-7-6-10-21(22)26(32-23)39(37,38)20-8-4-3-5-9-20/h3-14,16,23H,15H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide?
N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide has a molecular weight of 554.58 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzenesulfonyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-N'-[(3,5-difluorophenyl)methyl]-2-methylpropanediamide is sourced from PubChem (CID 10460315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).