7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C26H24BrN3O4S — CID 4672338

IUPAC7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C26H24BrN3O4S/c27-20-10-13-23-22(16-20)25(18-6-2-1-3-7-18)30(17-24(31)28-23)26(32)19-8-11-21(12-9-19)35(33,34)29-14-4-5-15-29/h1-3,6-13,16,25H,4-5,14-15,17H2,(H,28,31)
InChIKeyIMQOSNKIKAVTIF-UHFFFAOYSA-N
MW554.47 g/mol
LogP4.42
Rot. Bonds4

About 7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4672338) has the molecular formula C26H24BrN3O4S and a molecular weight of 554.47 g/mol. Its IUPAC name is 7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4672338
Molecular FormulaC26H24BrN3O4S
Molecular Weight554.47 g/mol
Exact Mass553.07
IUPAC Name7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C26H24BrN3O4S/c27-20-10-13-23-22(16-20)25(18-6-2-1-3-7-18)30(17-24(31)28-23)26(32)19-8-11-21(12-9-19)35(33,34)29-14-4-5-15-29/h1-3,6-13,16,25H,4-5,14-15,17H2,(H,28,31)
InChIKeyIMQOSNKIKAVTIF-UHFFFAOYSA-N
XLogP4.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4672338) is 7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C(c2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is IMQOSNKIKAVTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O4S/c27-20-10-13-23-22(16-20)25(18-6-2-1-3-7-18)30(17-24(31)28-23)26(32)19-8-11-21(12-9-19)35(33,34)29-14-4-5-15-29/h1-3,6-13,16,25H,4-5,14-15,17H2,(H,28,31).
What are the key properties of 7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 554.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-phenyl-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4672338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).