1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C23H22N4O2S — CID 10549950

IUPAC1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccccc2C1
InChIInChI=1S/C23H22N4O2S/c28-30(29,23-11-5-8-18-6-1-3-9-21(18)23)27-13-12-26(16-20-14-24-17-25-20)22-10-4-2-7-19(22)15-27/h1-11,14,17H,12-13,15-16H2,(H,24,25)
InChIKeyQLYIRHSAPZHVEX-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.77
Rot. Bonds4

About 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 10549950) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID10549950
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccccc2C1
InChIInChI=1S/C23H22N4O2S/c28-30(29,23-11-5-8-18-6-1-3-9-21(18)23)27-13-12-26(16-20-14-24-17-25-20)22-10-4-2-7-19(22)15-27/h1-11,14,17H,12-13,15-16H2,(H,24,25)
InChIKeyQLYIRHSAPZHVEX-UHFFFAOYSA-N
XLogP3.77
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 10549950) is 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccccc2C1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is QLYIRHSAPZHVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-30(29,23-11-5-8-18-6-1-3-9-21(18)23)27-13-12-26(16-20-14-24-17-25-20)22-10-4-2-7-19(22)15-27/h1-11,14,17H,12-13,15-16H2,(H,24,25).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 418.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 10549950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).