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

C29H27ClN4O2S — CID 11591847

IUPAC1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
SMILESCl.O=S(=O)(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C29H26N4O2S.ClH/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);1H
InChIKeyXAJBMQKBZOEQGE-UHFFFAOYSA-N
MW531.08 g/mol
LogP5.86
Rot. Bonds5

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

1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride (PubChem CID 11591847) has the molecular formula C29H27ClN4O2S and a molecular weight of 531.08 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
PubChem CID11591847
Molecular FormulaC29H27ClN4O2S
Molecular Weight531.08 g/mol
Exact Mass530.15
IUPAC Name1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
SMILESCl.O=S(=O)(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C29H26N4O2S.ClH/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);1H
InChIKeyXAJBMQKBZOEQGE-UHFFFAOYSA-N
XLogP5.86
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-5-(dimethylamino)naphthalene-1-sulfonamide
CID 11753496
4-Benzenesulfonyl-3-benzyl-1-(3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10050983
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-(propane-1-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10072414
4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 10391432
4-(4-tert-Butyl-benzenesulfonyl)-1-(3H-imidazol-4-ylmethyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10392194
3-Benzyl-4-(2-dimethylamino-ethanesulfonyl)-1-(3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10504845
1-(3H-Imidazol-4-ylmethyl)-4-(naphthalene-1-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10549950
1-(3H-Imidazol-4-ylmethyl)-4-methanesulfonyl-7-phenyl-3-pyridin-4-ylmethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10576440
1-(3H-Imidazol-4-ylmethyl)-4-methanesulfonyl-7-phenyl-3-pyridin-3-ylmethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10576441
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10576442
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-7-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10695790
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-7-pyridin-4-yl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10719279

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;hydrochloride?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride (CID 11591847) is 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is XAJBMQKBZOEQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S.ClH/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);1H.
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride?
1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride has a molecular weight of 531.08 g/mol, XLogP of 5.86, 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;hydrochloride is sourced from PubChem (CID 11591847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).