1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine

C29H26N4O2S — CID 10815067

IUPAC1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C29H26N4O2S/c34-36(35,29-12-6-10-23-9-4-5-11-27(23)29)33-16-15-32(20-26-18-30-21-31-26)28-14-13-24(17-25(28)19-33)22-7-2-1-3-8-22/h1-14,17-18,21H,15-16,19-20H2,(H,30,31)
InChIKeyNKVDSSYZHNHJPX-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.44
Rot. Bonds5

About 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine

1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 10815067) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID10815067
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC Name1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C29H26N4O2S/c34-36(35,29-12-6-10-23-9-4-5-11-27(23)29)33-16-15-32(20-26-18-30-21-31-26)28-14-13-24(17-25(28)19-33)22-7-2-1-3-8-22/h1-14,17-18,21H,15-16,19-20H2,(H,30,31)
InChIKeyNKVDSSYZHNHJPX-UHFFFAOYSA-N
XLogP5.44
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.44
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-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 10815067) is 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is NKVDSSYZHNHJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S/c34-36(35,29-12-6-10-23-9-4-5-11-27(23)29)33-16-15-32(20-26-18-30-21-31-26)28-14-13-24(17-25(28)19-33)22-7-2-1-3-8-22/h1-14,17-18,21H,15-16,19-20H2,(H,30,31).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 494.62 g/mol, XLogP of 5.44, 5 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-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 10815067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).