(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide

C23H26N6O2S — CID 10575560

IUPAC(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide
SMILESCN(C)S(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C23H26N6O2S/c1-27(2)32(30,31)29-14-20-10-19(12-24)8-9-23(20)28(15-21-13-25-17-26-21)16-22(29)11-18-6-4-3-5-7-18/h3-10,13,17,22H,11,14-16H2,1-2H3,(H,25,26)/t22-/m1/s1
InChIKeyIJUOKQKEBKCTSC-JOCHJYFZSA-N
MW450.57 g/mol
LogP2.52
Rot. Bonds6

About (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide

(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide (PubChem CID 10575560) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide.

Molecular Properties

Compound Name(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide
PubChem CID10575560
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide
SMILESCN(C)S(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C23H26N6O2S/c1-27(2)32(30,31)29-14-20-10-19(12-24)8-9-23(20)28(15-21-13-25-17-26-21)16-22(29)11-18-6-4-3-5-7-18/h3-10,13,17,22H,11,14-16H2,1-2H3,(H,25,26)/t22-/m1/s1
InChIKeyIJUOKQKEBKCTSC-JOCHJYFZSA-N
XLogP2.52
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide?
The IUPAC name of (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide (CID 10575560) is (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide.
What is the SMILES notation for (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide?
The canonical SMILES for (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide is CN(C)S(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1.
What is the InChIKey of (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide?
The InChIKey is IJUOKQKEBKCTSC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-27(2)32(30,31)29-14-20-10-19(12-24)8-9-23(20)28(15-21-13-25-17-26-21)16-22(29)11-18-6-4-3-5-7-18/h3-10,13,17,22H,11,14-16H2,1-2H3,(H,25,26)/t22-/m1/s1.
What are the key properties of (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide?
(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide has a molecular weight of 450.57 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide is sourced from PubChem (CID 10575560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).