acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide

C30H28Cl2N4O6S — CID 162304803

About acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide

acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 162304803) has the molecular formula C30H28Cl2N4O6S and a molecular weight of 643.55 g/mol. Its IUPAC name is acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 162304803
• Molecular Formula: C30H28Cl2N4O6S
• Molecular Weight: 643.55 g/mol
• Exact Mass: 642.11
• IUPAC Name: acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: CC(=O)O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C28H24Cl2N4O4S.C2H4O2/c29-21-9-12-23(24(30)18-21)28(36)34-15-3-14-33(16-17-34)27(35)20-7-10-22(11-8-20)32-39(37,38)25-6-1-4-19-5-2-13-31-26(19)25;1-2(3)4/h1-2,4-13,18,32H,3,14-17H2;1H3,(H,3,4)
• InChIKey: OAXPCSGKWZHBQH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 162304803) is acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC(=O)O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1.

What is the InChIKey of acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is OAXPCSGKWZHBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4O4S.C2H4O2/c29-21-9-12-23(24(30)18-21)28(36)34-15-3-14-33(16-17-34)27(35)20-7-10-22(11-8-20)32-39(37,38)25-6-1-4-19-5-2-13-31-26(19)25;1-2(3)4/h1-2,4-13,18,32H,3,14-17H2;1H3,(H,3,4).

What are the key properties of acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?

acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 643.55 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 162304803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).