(2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C29H27F3N4O2S — CID 178123223

IUPAC(2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](C2Cc3ccccc3C2)C1
InChIInChI=1S/C29H27F3N4O2S/c30-29(31,32)24-9-11-26(12-10-24)39(37,38)35-16-22-7-3-4-8-27(22)36(17-25-15-33-19-34-25)28(18-35)23-13-20-5-1-2-6-21(20)14-23/h1-12,15,19,23,28H,13-14,16-18H2,(H,33,34)/t28-/m1/s1
InChIKeyIZPYCCOBJHKYJE-MUUNZHRXSA-N
MW552.62 g/mol
LogP5.42
Rot. Bonds5

About (2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123223) has the molecular formula C29H27F3N4O2S and a molecular weight of 552.62 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123223
Molecular FormulaC29H27F3N4O2S
Molecular Weight552.62 g/mol
Exact Mass552.18
IUPAC Name(2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](C2Cc3ccccc3C2)C1
InChIInChI=1S/C29H27F3N4O2S/c30-29(31,32)24-9-11-26(12-10-24)39(37,38)35-16-22-7-3-4-8-27(22)36(17-25-15-33-19-34-25)28(18-35)23-13-20-5-1-2-6-21(20)14-23/h1-12,15,19,23,28H,13-14,16-18H2,(H,33,34)/t28-/m1/s1
InChIKeyIZPYCCOBJHKYJE-MUUNZHRXSA-N
XLogP5.42
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-Benzenesulfonyl-3-benzyl-1-(3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10050983
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
1-(3H-Imidazol-4-ylmethyl)-4-(naphthalene-1-sulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10549950
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-7-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10695790
4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 11584008
4-(4-tert-Butyl-benzenesulfonyl)-1-(5-methyl-3H-imidazol-4-ylmethyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 44265213
4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265217
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265314
N-[5-(1H-imidazol-5-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]naphthalene-2-sulfonamide
CID 11338630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123223) is (2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](C2Cc3ccccc3C2)C1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is IZPYCCOBJHKYJE-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H27F3N4O2S/c30-29(31,32)24-9-11-26(12-10-24)39(37,38)35-16-22-7-3-4-8-27(22)36(17-25-15-33-19-34-25)28(18-35)23-13-20-5-1-2-6-21(20)14-23/h1-12,15,19,23,28H,13-14,16-18H2,(H,33,34)/t28-/m1/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
(2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 552.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1H-inden-2-yl)-1-(1H-imidazol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).