benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane

C32H43Cl3N4O2S — CID 144621200

About benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane

benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane (PubChem CID 144621200) has the molecular formula C32H43Cl3N4O2S and a molecular weight of 654.15 g/mol. Its IUPAC name is benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane.

Molecular Properties

• Compound Name: benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane
• PubChem CID: 144621200
• Molecular Formula: C32H43Cl3N4O2S
• Molecular Weight: 654.15 g/mol
• Exact Mass: 652.22
• IUPAC Name: benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane
• SMILES: CCCCC.CCCl.CNc1cc(NC(=O)c2ccc(N3CCCN(C)S3)cc2Cl)ccc1Cl.O=Cc1ccccc1
• InChI: InChI=1S/C18H20Cl2N4OS.C7H6O.C5H12.C2H5Cl/c1-21-17-10-12(4-7-15(17)19)22-18(25)14-6-5-13(11-16(14)20)24-9-3-8-23(2)26-24;8-6-7-4-2-1-3-5-7;1-3-5-4-2;1-2-3/h4-7,10-11,21H,3,8-9H2,1-2H3,(H,22,25);1-6H;3-5H2,1-2H3;2H2,1H3
• InChIKey: UWBQSOHCNHCDPQ-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.15
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane?

The IUPAC name of benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane (CID 144621200) is benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane.

What is the SMILES notation for benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane?

The canonical SMILES for benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane is CCCCC.CCCl.CNc1cc(NC(=O)c2ccc(N3CCCN(C)S3)cc2Cl)ccc1Cl.O=Cc1ccccc1.

What is the InChIKey of benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane?

The InChIKey is UWBQSOHCNHCDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4OS.C7H6O.C5H12.C2H5Cl/c1-21-17-10-12(4-7-15(17)19)22-18(25)14-6-5-13(11-16(14)20)24-9-3-8-23(2)26-24;8-6-7-4-2-1-3-5-7;1-3-5-4-2;1-2-3/h4-7,10-11,21H,3,8-9H2,1-2H3,(H,22,25);1-6H;3-5H2,1-2H3;2H2,1H3.

What are the key properties of benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane?

benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane has a molecular weight of 654.15 g/mol, XLogP of 9.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzaldehyde;2-chloro-N-[4-chloro-3-(methylamino)phenyl]-4-(6-methyl-1,2,6-thiadiazinan-2-yl)benzamide;chloroethane;pentane is sourced from PubChem (CID 144621200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).