7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one

C20H20ClFN2O3S — CID 21450706

IUPAC7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
SMILESCC(C)S(=O)(=O)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C20H20ClFN2O3S/c1-13(2)28(26,27)10-9-24-18-8-7-14(21)11-16(18)20(23-12-19(24)25)15-5-3-4-6-17(15)22/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyRTRTVJKFCHBWKL-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.49
Rot. Bonds5

About 7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one

7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 21450706) has the molecular formula C20H20ClFN2O3S and a molecular weight of 422.91 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID21450706
Molecular FormulaC20H20ClFN2O3S
Molecular Weight422.91 g/mol
Exact Mass422.09
IUPAC Name7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
SMILESCC(C)S(=O)(=O)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C20H20ClFN2O3S/c1-13(2)28(26,27)10-9-24-18-8-7-14(21)11-16(18)20(23-12-19(24)25)15-5-3-4-6-17(15)22/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyRTRTVJKFCHBWKL-UHFFFAOYSA-N
XLogP3.49
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one (CID 21450706) is 7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one is CC(C)S(=O)(=O)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is RTRTVJKFCHBWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3S/c1-13(2)28(26,27)10-9-24-18-8-7-14(21)11-16(18)20(23-12-19(24)25)15-5-3-4-6-17(15)22/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of 7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 422.91 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 21450706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).