(1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile

C34H31FN5O2S+ — CID 54183195

IUPAC(1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)C(Cc1ccccc1)C[N@@+]2(Cc1ccccc1)Cc1cnc[nH]1
InChIInChI=1S/C34H31FN5O2S/c35-30-12-14-33(15-13-30)43(41,42)39-21-29-17-28(19-36)11-16-34(29)40(23-31-20-37-25-38-31,22-27-9-5-2-6-10-27)24-32(39)18-26-7-3-1-4-8-26/h1-17,20,25,32H,18,21-24H2,(H,37,38)/q+1/t32?,40-/m1/s1
InChIKeyAAZDGHDMTSYSQD-XJIPKEOCSA-N
MW592.72 g/mol
LogP5.94
Rot. Bonds8

About (1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile

(1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile (PubChem CID 54183195) has the molecular formula C34H31FN5O2S+ and a molecular weight of 592.72 g/mol. Its IUPAC name is (1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile.

Molecular Properties

Compound Name(1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile
PubChem CID54183195
Molecular FormulaC34H31FN5O2S+
Molecular Weight592.72 g/mol
Exact Mass592.22
IUPAC Name(1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)C(Cc1ccccc1)C[N@@+]2(Cc1ccccc1)Cc1cnc[nH]1
InChIInChI=1S/C34H31FN5O2S/c35-30-12-14-33(15-13-30)43(41,42)39-21-29-17-28(19-36)11-16-34(29)40(23-31-20-37-25-38-31,22-27-9-5-2-6-10-27)24-32(39)18-26-7-3-1-4-8-26/h1-17,20,25,32H,18,21-24H2,(H,37,38)/q+1/t32?,40-/m1/s1
InChIKeyAAZDGHDMTSYSQD-XJIPKEOCSA-N
XLogP5.94
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Bms-214662
CID 448545
1-((1H-Imidazol-5-yl)methyl)-3-benzyl-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 9935276
N-Benzyl-N-{2-[(4-cyanophenyl)-(3-methyl-3H-imidazol-4-ylmethyl)amino]ethyl}benzenesulfonamide
CID 11329222
4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-(2-phenylphenyl)benzene-1-sulfonamide
CID 121231398
N-[2-(2-fluorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-4-ylmethyl)benzenesulfonamide
CID 483308
N-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-4-ylmethyl)benzenesulfonamide
CID 483311
N-[6-Cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-N-(2-methyl-allyl)-benzenesulfonamide
CID 44391496
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

Frequently Asked Questions

What is the IUPAC name of (1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile?
The IUPAC name of (1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile (CID 54183195) is (1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile.
What is the SMILES notation for (1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile?
The canonical SMILES for (1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile is N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)C(Cc1ccccc1)C[N@@+]2(Cc1ccccc1)Cc1cnc[nH]1.
What is the InChIKey of (1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile?
The InChIKey is AAZDGHDMTSYSQD-XJIPKEOCSA-N. The full InChI is InChI=1S/C34H31FN5O2S/c35-30-12-14-33(15-13-30)43(41,42)39-21-29-17-28(19-36)11-16-34(29)40(23-31-20-37-25-38-31,22-27-9-5-2-6-10-27)24-32(39)18-26-7-3-1-4-8-26/h1-17,20,25,32H,18,21-24H2,(H,37,38)/q+1/t32?,40-/m1/s1.
What are the key properties of (1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile?
(1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile has a molecular weight of 592.72 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,3-dibenzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-ium-7-carbonitrile is sourced from PubChem (CID 54183195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).