4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine

C26H32ClN5O3S — CID 18422854

IUPAC4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine
SMILESO=S(=O)(CCN1CCOCC1)N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C26H32ClN5O3S/c27-23-6-7-26-22(15-23)17-32(36(33,34)13-10-30-8-11-35-12-9-30)25(14-21-4-2-1-3-5-21)19-31(26)18-24-16-28-20-29-24/h1-7,15-16,20,25H,8-14,17-19H2,(H,28,29)
InChIKeyLBQFXYRTMGFGLU-UHFFFAOYSA-N
MW530.09 g/mol
LogP3.16
Rot. Bonds8

About 4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine

4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine (PubChem CID 18422854) has the molecular formula C26H32ClN5O3S and a molecular weight of 530.09 g/mol. Its IUPAC name is 4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine
PubChem CID18422854
Molecular FormulaC26H32ClN5O3S
Molecular Weight530.09 g/mol
Exact Mass529.19
IUPAC Name4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine
SMILESO=S(=O)(CCN1CCOCC1)N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C26H32ClN5O3S/c27-23-6-7-26-22(15-23)17-32(36(33,34)13-10-30-8-11-35-12-9-30)25(14-21-4-2-1-3-5-21)19-31(26)18-24-16-28-20-29-24/h1-7,15-16,20,25H,8-14,17-19H2,(H,28,29)
InChIKeyLBQFXYRTMGFGLU-UHFFFAOYSA-N
XLogP3.16
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.09
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride
CID 139823627
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
CID 142177309
3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409
(3R)-3-benzyl-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
CID 131723522
1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone
CID 18422740
3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 18422607
N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
CID 102010810
[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
CID 10648132
3-benzyl-1-[1-(1H-imidazol-5-yl)ethyl]-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422449
7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 57268884

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine?
The IUPAC name of 4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine (CID 18422854) is 4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine is O=S(=O)(CCN1CCOCC1)N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1.
What is the InChIKey of 4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine?
The InChIKey is LBQFXYRTMGFGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3S/c27-23-6-7-26-22(15-23)17-32(36(33,34)13-10-30-8-11-35-12-9-30)25(14-21-4-2-1-3-5-21)19-31(26)18-24-16-28-20-29-24/h1-7,15-16,20,25H,8-14,17-19H2,(H,28,29).
What are the key properties of 4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine?
4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine has a molecular weight of 530.09 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine is sourced from PubChem (CID 18422854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).