N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide

C23H23Cl2N3O4S2 — CID 18848621

About N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide

N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide (PubChem CID 18848621) has the molecular formula C23H23Cl2N3O4S2 and a molecular weight of 540.49 g/mol. Its IUPAC name is N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide
• PubChem CID: 18848621
• Molecular Formula: C23H23Cl2N3O4S2
• Molecular Weight: 540.49 g/mol
• Exact Mass: 539.05
• IUPAC Name: N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide
• SMILES: COc1c(Cl)cc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)cc1Cl
• InChI: InChI=1S/C23H23Cl2N3O4S2/c1-32-21-18(24)12-16(13-19(21)25)22(29)27-23-26-20(14-33-23)15-6-8-17(9-7-15)34(30,31)28-10-4-2-3-5-11-28/h6-9,12-14H,2-5,10-11H2,1H3,(H,26,27,29)
• InChIKey: VBGSNLXRNWEUBF-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide?

The IUPAC name of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide (CID 18848621) is N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide.

What is the SMILES notation for N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide?

The canonical SMILES for N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide is COc1c(Cl)cc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)cc1Cl.

What is the InChIKey of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide?

The InChIKey is VBGSNLXRNWEUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4S2/c1-32-21-18(24)12-16(13-19(21)25)22(29)27-23-26-20(14-33-23)15-6-8-17(9-7-15)34(30,31)28-10-4-2-3-5-11-28/h6-9,12-14H,2-5,10-11H2,1H3,(H,26,27,29).

What are the key properties of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide?

N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide has a molecular weight of 540.49 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide is sourced from PubChem (CID 18848621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).