4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C83H84ClN13O6S4 — CID 158763370

IUPAC4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.O=S(=O)(c1ccc2cccnc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C30H29N5O2S.C28H29ClN4O2S.C25H26N4O2S2/c36-38(37,28-15-13-24-10-6-16-32-29(24)17-28)34-19-25-9-4-5-11-30(25)35(20-26-18-31-22-33-26)27(21-34)14-12-23-7-2-1-3-8-23;1-21-11-13-24(29)15-28(21)36(34,35)32-17-23-9-5-6-10-27(23)33(18-25-16-30-20-31-25)26(19-32)14-12-22-7-3-2-4-8-22;30-33(31,25-11-6-14-32-25)28-16-21-9-4-5-10-24(21)29(17-22-15-26-19-27-22)23(18-28)13-12-20-7-2-1-3-8-20/h1-11,13,15-18,22,27H,12,14,19-21H2,(H,31,33);2-11,13,15-16,20,26H,12,14,17-19H2,1H3,(H,30,31);1-11,14-15,19,23H,12-13,16-18H2,(H,26,27)
InChIKeyIOYJVUMIOGTVLF-UHFFFAOYSA-N
MW1523.39 g/mol
LogP15.44
Rot. Bonds21

About 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 158763370) has the molecular formula C83H84ClN13O6S4 and a molecular weight of 1523.39 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID158763370
Molecular FormulaC83H84ClN13O6S4
Molecular Weight1523.39 g/mol
Exact Mass1521.52
IUPAC Name4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.O=S(=O)(c1ccc2cccnc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
InChIInChI=1S/C30H29N5O2S.C28H29ClN4O2S.C25H26N4O2S2/c36-38(37,28-15-13-24-10-6-16-32-29(24)17-28)34-19-25-9-4-5-11-30(25)35(20-26-18-31-22-33-26)27(21-34)14-12-23-7-2-1-3-8-23;1-21-11-13-24(29)15-28(21)36(34,35)32-17-23-9-5-6-10-27(23)33(18-25-16-30-20-31-25)26(19-32)14-12-22-7-3-2-4-8-22;30-33(31,25-11-6-14-32-25)28-16-21-9-4-5-10-24(21)29(17-22-15-26-19-27-22)23(18-28)13-12-20-7-2-1-3-8-20/h1-11,13,15-18,22,27H,12,14,19-21H2,(H,31,33);2-11,13,15-16,20,26H,12,14,17-19H2,1H3,(H,30,31);1-11,14-15,19,23H,12-13,16-18H2,(H,26,27)
InChIKeyIOYJVUMIOGTVLF-UHFFFAOYSA-N
XLogP15.44
TPSA220.79 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.39
LogP ≤ 515.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine with MolForge

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Related Compounds

4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 90759927
4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 91063889
4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 143199585
(Z)-1-[4-(5-chloro-2-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-N-ethenylbut-2-en-2-amine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 143452621
4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;methane
CID 161443240
7-chloro-1-methyl-3-[(3-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;methane
CID 162253001

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 158763370) is 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ccc(Cl)cc1S(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.O=S(=O)(c1ccc2cccnc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is IOYJVUMIOGTVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S.C28H29ClN4O2S.C25H26N4O2S2/c36-38(37,28-15-13-24-10-6-16-32-29(24)17-28)34-19-25-9-4-5-11-30(25)35(20-26-18-31-22-33-26)27(21-34)14-12-23-7-2-1-3-8-23;1-21-11-13-24(29)15-28(21)36(34,35)32-17-23-9-5-6-10-27(23)33(18-25-16-30-20-31-25)26(19-32)14-12-22-7-3-2-4-8-22;30-33(31,25-11-6-14-32-25)28-16-21-9-4-5-10-24(21)29(17-22-15-26-19-27-22)23(18-28)13-12-20-7-2-1-3-8-20/h1-11,13,15-18,22,27H,12,14,19-21H2,(H,31,33);2-11,13,15-16,20,26H,12,14,17-19H2,1H3,(H,30,31);1-11,14-15,19,23H,12-13,16-18H2,(H,26,27).
What are the key properties of 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 1523.39 g/mol, XLogP of 15.44, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 158763370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).