(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine

C31H29N5O2S — CID 23383328

IUPAC(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccccc1)N1Cc2cc(-c3ccncc3)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C31H29N5O2S/c37-39(38,30-9-5-2-6-10-30)36-20-27-18-26(25-13-15-32-16-14-25)11-12-31(27)35(21-28-19-33-23-34-28)22-29(36)17-24-7-3-1-4-8-24/h1-16,18-19,23,29H,17,20-22H2,(H,33,34)/t29-/m1/s1
InChIKeyVUVRTKUDMOSSTC-GDLZYMKVSA-N
MW535.67 g/mol
LogP5.29
Rot. Bonds7

About (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine

(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 23383328) has the molecular formula C31H29N5O2S and a molecular weight of 535.67 g/mol. Its IUPAC name is (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID23383328
Molecular FormulaC31H29N5O2S
Molecular Weight535.67 g/mol
Exact Mass535.20
IUPAC Name(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1ccccc1)N1Cc2cc(-c3ccncc3)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C31H29N5O2S/c37-39(38,30-9-5-2-6-10-30)36-20-27-18-26(25-13-15-32-16-14-25)11-12-31(27)35(21-28-19-33-23-34-28)22-29(36)17-24-7-3-1-4-8-24/h1-16,18-19,23,29H,17,20-22H2,(H,33,34)/t29-/m1/s1
InChIKeyVUVRTKUDMOSSTC-GDLZYMKVSA-N
XLogP5.29
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine (CID 23383328) is (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1ccccc1)N1Cc2cc(-c3ccncc3)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1.
What is the InChIKey of (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is VUVRTKUDMOSSTC-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29N5O2S/c37-39(38,30-9-5-2-6-10-30)36-20-27-18-26(25-13-15-32-16-14-25)11-12-31(27)35(21-28-19-33-23-34-28)22-29(36)17-24-7-3-1-4-8-24/h1-16,18-19,23,29H,17,20-22H2,(H,33,34)/t29-/m1/s1.
What are the key properties of (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine?
(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 535.67 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 23383328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).