4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide

C81H76Cl2N10O10S3 — CID 90699384

About 4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide

4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide (PubChem CID 90699384) has the molecular formula C81H76Cl2N10O10S3 and a molecular weight of 1516.67 g/mol. Its IUPAC name is 4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide
• PubChem CID: 90699384
• Molecular Formula: C81H76Cl2N10O10S3
• Molecular Weight: 1516.67 g/mol
• Exact Mass: 1514.43
• IUPAC Name: 4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide
• SMILES: CC(=O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1.CC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccc2Cl)c1
• InChI: InChI=1S/C28H26ClN3O3S.C27H26N4O3S.C26H24ClN3O4S/c1-21(33)6-7-22-4-2-5-24(18-22)20-32(36(34,35)27-14-12-26(29)13-15-27)19-23-8-10-25(11-9-23)28-30-16-3-17-31-28;1-21(32)8-9-22-5-2-6-24(17-22)20-31(35(33,34)26-7-3-14-28-18-26)19-23-10-12-25(13-11-23)27-29-15-4-16-30-27;1-20(31)19-34-24-7-4-6-22(16-24)18-29(35(32,33)26-9-3-2-8-25(26)27)17-21-10-12-23(13-11-21)30-15-5-14-28-30/h2-5,8-18H,6-7,19-20H2,1H3;2-7,10-18H,8-9,19-20H2,1H3;2-16H,17-19H2,1H3
• InChIKey: AVNATRKHXDQXSL-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 254.85 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.67
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide?

The IUPAC name of 4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide (CID 90699384) is 4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide.

What is the SMILES notation for 4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide?

The canonical SMILES for 4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide is CC(=O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1.CC(=O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1.CC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccc2Cl)c1.

What is the InChIKey of 4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide?

The InChIKey is AVNATRKHXDQXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3S.C27H26N4O3S.C26H24ClN3O4S/c1-21(33)6-7-22-4-2-5-24(18-22)20-32(36(34,35)27-14-12-26(29)13-15-27)19-23-8-10-25(11-9-23)28-30-16-3-17-31-28;1-21(32)8-9-22-5-2-6-24(17-22)20-31(35(33,34)26-7-3-14-28-18-26)19-23-10-12-25(13-11-23)27-29-15-4-16-30-27;1-20(31)19-34-24-7-4-6-22(16-24)18-29(35(32,33)26-9-3-2-8-25(26)27)17-21-10-12-23(13-11-21)30-15-5-14-28-30/h2-5,8-18H,6-7,19-20H2,1H3;2-7,10-18H,8-9,19-20H2,1H3;2-16H,17-19H2,1H3.

What are the key properties of 4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide?

4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide has a molecular weight of 1516.67 g/mol, XLogP of 15.05, 30 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 90699384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).