3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea

C29H35N3O9S2 — CID 70146831

About 3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea

3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 70146831) has the molecular formula C29H35N3O9S2 and a molecular weight of 633.75 g/mol. Its IUPAC name is 3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 70146831
• Molecular Formula: C29H35N3O9S2
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.18
• IUPAC Name: 3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
• SMILES: CC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1O.CC(=O)c1cc(S(N)(=O)=O)ccc1O
• InChI: InChI=1S/C21H26N2O5S.C8H9NO4S/c1-12(2)16-7-6-8-17(13(3)4)20(16)22-21(26)23-29(27,28)15-9-10-19(25)18(11-15)14(5)24;1-5(10)7-4-6(14(9,12)13)2-3-8(7)11/h6-13,25H,1-5H3,(H2,22,23,26);2-4,11H,1H3,(H2,9,12,13)
• InChIKey: LRBDEDDJCRLAPL-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 210.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea (CID 70146831) is 3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea.

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

The canonical SMILES for 3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea is CC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1O.CC(=O)c1cc(S(N)(=O)=O)ccc1O.

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

The InChIKey is LRBDEDDJCRLAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S.C8H9NO4S/c1-12(2)16-7-6-8-17(13(3)4)20(16)22-21(26)23-29(27,28)15-9-10-19(25)18(11-15)14(5)24;1-5(10)7-4-6(14(9,12)13)2-3-8(7)11/h6-13,25H,1-5H3,(H2,22,23,26);2-4,11H,1H3,(H2,9,12,13).

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

3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 633.75 g/mol, XLogP of 4.59, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-4-hydroxybenzenesulfonamide;1-(3-acetyl-4-hydroxyphenyl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 70146831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).