(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

C55H60ClN7O4S3 — CID 143452621

About (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

(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 (PubChem CID 143452621) has the molecular formula C55H60ClN7O4S3 and a molecular weight of 1014.78 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 143452621
• Molecular Formula: C55H60ClN7O4S3
• Molecular Weight: 1014.78 g/mol
• Exact Mass: 1013.36
• IUPAC Name: (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
• SMILES: C=CN/C(=C\C)CN1c2ccccc2CN(S(=O)(=O)c2cc(Cl)ccc2C)CC1CCc1ccccc1.O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
• InChI: InChI=1S/C30H34ClN3O2S.C25H26N4O2S2/c1-4-27(32-5-2)21-34-28(18-16-24-11-7-6-8-12-24)22-33(20-25-13-9-10-14-29(25)34)37(35,36)30-19-26(31)17-15-23(30)3;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/h4-15,17,19,28,32H,2,16,18,20-22H2,1,3H3;1-11,14-15,19,23H,12-13,16-18H2,(H,26,27)/b27-4-
• InChIKey: GWTWJJXCYQWAGT-CYPCUTJQSA-N
• XLogP: 10.98
• TPSA: 121.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.78
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=CN/C(=C\C)CN1c2ccccc2CN(S(=O)(=O)c2cc(Cl)ccc2C)CC1CCc1ccccc1.O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.

What is the InChIKey of (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?

The InChIKey is GWTWJJXCYQWAGT-CYPCUTJQSA-N. The full InChI is InChI=1S/C30H34ClN3O2S.C25H26N4O2S2/c1-4-27(32-5-2)21-34-28(18-16-24-11-7-6-8-12-24)22-33(20-25-13-9-10-14-29(25)34)37(35,36)30-19-26(31)17-15-23(30)3;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/h4-15,17,19,28,32H,2,16,18,20-22H2,1,3H3;1-11,14-15,19,23H,12-13,16-18H2,(H,26,27)/b27-4-;.

What are the key properties of (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?

(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 has a molecular weight of 1014.78 g/mol, XLogP of 10.98, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 143452621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).