7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine

C22H30N4O2S — CID 68658949

IUPAC7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCCS(=O)(=O)N1CCN(c2ccc3c(c2)CN(C)CCN3c2ccccc2)CC1
InChIInChI=1S/C22H30N4O2S/c1-3-29(27,28)25-14-12-24(13-15-25)21-9-10-22-19(17-21)18-23(2)11-16-26(22)20-7-5-4-6-8-20/h4-10,17H,3,11-16,18H2,1-2H3
InChIKeyJTVWIECCTMQAKF-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.74
Rot. Bonds4

About 7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine

7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 68658949) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID68658949
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCCS(=O)(=O)N1CCN(c2ccc3c(c2)CN(C)CCN3c2ccccc2)CC1
InChIInChI=1S/C22H30N4O2S/c1-3-29(27,28)25-14-12-24(13-15-25)21-9-10-22-19(17-21)18-23(2)11-16-26(22)20-7-5-4-6-8-20/h4-10,17H,3,11-16,18H2,1-2H3
InChIKeyJTVWIECCTMQAKF-UHFFFAOYSA-N
XLogP2.74
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193
1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)-2,3-dihydroindole
CID 155552356
1-ethylsulfonyl-4-(4-piperidin-1-ylphenyl)piperazine
CID 113079021
1-(4-fluorophenyl)-4-methyl-7-(3-methylsulfonylphenyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 68559851
1-(3-fluorophenyl)-4-methyl-7-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3,5-dihydro-2H-1,4-benzodiazepine
CID 68554624
5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one
CID 110640995
1-ethylsulfonyl-4-(2-methylphenyl)piperazine
CID 6468889
2-ethyl-5-(4-methylpiperazin-1-yl)aniline
CID 39244247
2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one
CID 68558316
5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 110642497
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
2-(4-ethylsulfonylpiperazin-1-yl)-6-methyl-N-phenylpyrimidin-4-amine
CID 53093475

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 68658949) is 7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine is CCS(=O)(=O)N1CCN(c2ccc3c(c2)CN(C)CCN3c2ccccc2)CC1.
What is the InChIKey of 7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is JTVWIECCTMQAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-3-29(27,28)25-14-12-24(13-15-25)21-9-10-22-19(17-21)18-23(2)11-16-26(22)20-7-5-4-6-8-20/h4-10,17H,3,11-16,18H2,1-2H3.
What are the key properties of 7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 414.58 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 68658949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).