4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide

C121H108Cl6N16O8S3 — CID 158106619

About 4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide

4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide (PubChem CID 158106619) has the molecular formula C121H108Cl6N16O8S3 and a molecular weight of 2223.22 g/mol. Its IUPAC name is 4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide
• PubChem CID: 158106619
• Molecular Formula: C121H108Cl6N16O8S3
• Molecular Weight: 2223.22 g/mol
• Exact Mass: 2218.58
• IUPAC Name: 4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide
• SMILES: C=C(/C(Cl)=C\C=C\NCc1ccc(N2CCNCC2)nc1C)c1nccc2ccccc12.CC(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3ncnc4ccccc34)c2)c(Cl)c1.CS(=O)(=O)c1ccc(CNc2ccc(Cl)c(-c3nccc4ccccc34)c2)c(Cl)c1.Cc1nc(N2CCOCC2)ccc1CNc1ccc(Cl)c(-c2nccc3ccccc23)c1
• InChI: InChI=1S/C26H28ClN5.C26H25ClN4O.C24H21ClN2O2S.C23H18Cl2N2O2S.C22H16ClN3O3S/c1-19(26-23-7-4-3-6-21(23)11-13-30-26)24(27)8-5-12-29-18-22-9-10-25(31-20(22)2)32-16-14-28-15-17-32;1-18-20(6-9-25(30-18)31-12-14-32-15-13-31)17-29-21-7-8-24(27)23(16-21)26-22-5-3-2-4-19(22)10-11-28-26;1-16(17-7-10-20(11-8-17)30(2,28)29)27-19-9-12-23(25)22(15-19)24-21-6-4-3-5-18(21)13-14-26-24;1-30(28,29)18-8-6-16(22(25)13-18)14-27-17-7-9-21(24)20(12-17)23-19-5-3-2-4-15(19)10-11-26-23;1-30(28,29)16-9-10-17(19(23)12-16)22(27)26-15-6-4-5-14(11-15)21-18-7-2-3-8-20(18)24-13-25-21/h3-13,28-29H,1,14-18H2,2H3;2-11,16,29H,12-15,17H2,1H3;3-16,27H,1-2H3;2-13,27H,14H2,1H3;2-13H,1H3,(H,26,27)/b12-5+,24-8+
• InChIKey: FPXLYHFRJYZOCZ-PTVUVKIUSA-N
• XLogP: 27.46
• TPSA: 310.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2223.22
LogP ≤ 5	27.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide?

The IUPAC name of 4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide (CID 158106619) is 4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide.

What is the SMILES notation for 4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide?

The canonical SMILES for 4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide is C=C(/C(Cl)=C\C=C\NCc1ccc(N2CCNCC2)nc1C)c1nccc2ccccc12.CC(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3ncnc4ccccc34)c2)c(Cl)c1.CS(=O)(=O)c1ccc(CNc2ccc(Cl)c(-c3nccc4ccccc34)c2)c(Cl)c1.Cc1nc(N2CCOCC2)ccc1CNc1ccc(Cl)c(-c2nccc3ccccc23)c1.

What is the InChIKey of 4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide?

The InChIKey is FPXLYHFRJYZOCZ-PTVUVKIUSA-N. The full InChI is InChI=1S/C26H28ClN5.C26H25ClN4O.C24H21ClN2O2S.C23H18Cl2N2O2S.C22H16ClN3O3S/c1-19(26-23-7-4-3-6-21(23)11-13-30-26)24(27)8-5-12-29-18-22-9-10-25(31-20(22)2)32-16-14-28-15-17-32;1-18-20(6-9-25(30-18)31-12-14-32-15-13-31)17-29-21-7-8-24(27)23(16-21)26-22-5-3-2-4-19(22)10-11-28-26;1-16(17-7-10-20(11-8-17)30(2,28)29)27-19-9-12-23(25)22(15-19)24-21-6-4-3-5-18(21)13-14-26-24;1-30(28,29)18-8-6-16(22(25)13-18)14-27-17-7-9-21(24)20(12-17)23-19-5-3-2-4-15(19)10-11-26-23;1-30(28,29)16-9-10-17(19(23)12-16)22(27)26-15-6-4-5-14(11-15)21-18-7-2-3-8-20(18)24-13-25-21/h3-13,28-29H,1,14-18H2,2H3;2-11,16,29H,12-15,17H2,1H3;3-16,27H,1-2H3;2-13,27H,14H2,1H3;2-13H,1H3,(H,26,27)/b12-5+,24-8+;;;;.

What are the key properties of 4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide?

4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide has a molecular weight of 2223.22 g/mol, XLogP of 27.46, 26 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2-chloro-4-methylsulfonylphenyl)methyl]-3-isoquinolin-1-ylaniline;4-chloro-3-isoquinolin-1-yl-N-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)methyl]aniline;(1E,3E)-4-chloro-5-isoquinolin-1-yl-N-[(2-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]hexa-1,3,5-trien-1-amine;4-chloro-3-isoquinolin-1-yl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline;2-chloro-4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzamide is sourced from PubChem (CID 158106619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).