3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea

C29H34BrN3O7S2 — CID 70146128

About 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea

3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 70146128) has the molecular formula C29H34BrN3O7S2 and a molecular weight of 680.64 g/mol. Its IUPAC name is 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 70146128
• Molecular Formula: C29H34BrN3O7S2
• Molecular Weight: 680.64 g/mol
• Exact Mass: 679.10
• IUPAC Name: 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea
• SMILES: CC(=O)c1cccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Br)cc2C(C)C)c1.CC(=O)c1cccc(S(N)(=O)=O)c1
• InChI: InChI=1S/C21H25BrN2O4S.C8H9NO3S/c1-12(2)18-10-16(22)11-19(13(3)4)20(18)23-21(26)24-29(27,28)17-8-6-7-15(9-17)14(5)25;1-6(10)7-3-2-4-8(5-7)13(9,11)12/h6-13H,1-5H3,(H2,23,24,26);2-5H,1H3,(H2,9,11,12)
• InChIKey: LJOMJLKCCDMQMT-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 169.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea (CID 70146128) is 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea is CC(=O)c1cccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Br)cc2C(C)C)c1.CC(=O)c1cccc(S(N)(=O)=O)c1.

What is the InChIKey of 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is LJOMJLKCCDMQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S.C8H9NO3S/c1-12(2)18-10-16(22)11-19(13(3)4)20(18)23-21(26)24-29(27,28)17-8-6-7-15(9-17)14(5)25;1-6(10)7-3-2-4-8(5-7)13(9,11)12/h6-13H,1-5H3,(H2,23,24,26);2-5H,1H3,(H2,9,11,12).

What are the key properties of 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea?

3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 680.64 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 70146128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).