N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide

C23H27F3N4O4S2 — CID 10143751

IUPACN-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(CCNS(=O)(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C23H27F3N4O4S2/c1-2-12-35(31,32)30-16-20-13-19(15-27)8-9-22(20)29(11-10-28-36(33,34)23(24,25)26)17-21(30)14-18-6-4-3-5-7-18/h3-9,13,21,28H,2,10-12,14,16-17H2,1H3/t21-/m1/s1
InChIKeyQOIGZVXDKCREAL-OAQYLSRUSA-N
MW544.62 g/mol
LogP2.97
Rot. Bonds9

About N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10143751) has the molecular formula C23H27F3N4O4S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID10143751
Molecular FormulaC23H27F3N4O4S2
Molecular Weight544.62 g/mol
Exact Mass544.14
IUPAC NameN-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(CCNS(=O)(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C23H27F3N4O4S2/c1-2-12-35(31,32)30-16-20-13-19(15-27)8-9-22(20)29(11-10-28-36(33,34)23(24,25)26)17-21(30)14-18-6-4-3-5-7-18/h3-9,13,21,28H,2,10-12,14,16-17H2,1H3/t21-/m1/s1
InChIKeyQOIGZVXDKCREAL-OAQYLSRUSA-N
XLogP2.97
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide 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

3-benzyl-1-[1-(1H-imidazol-5-yl)ethyl]-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422449
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422511
(3R)-3-benzyl-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
(3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride
CID 139823591
(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54230192
(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
CID 131723522
(3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54059916
N-[(3S)-1-benzyl-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide
CID 68580895
N-[(3S)-1-benzyl-6-cyano-3,4-dihydro-2H-quinolin-3-yl]piperidine-1-sulfonamide
CID 52932493
3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 18422607
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 10143751) is N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide is CCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(CCNS(=O)(=O)C(F)(F)F)C[C@H]1Cc1ccccc1.
What is the InChIKey of N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is QOIGZVXDKCREAL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27F3N4O4S2/c1-2-12-35(31,32)30-16-20-13-19(15-27)8-9-22(20)29(11-10-28-36(33,34)23(24,25)26)17-21(30)14-18-6-4-3-5-7-18/h3-9,13,21,28H,2,10-12,14,16-17H2,1H3/t21-/m1/s1.
What are the key properties of N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 544.62 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10143751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).