1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

C24H27ClN2O3S — CID 134258206

About 1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 134258206) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is 1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 134258206
• Molecular Formula: C24H27ClN2O3S
• Molecular Weight: 459.01 g/mol
• Exact Mass: 458.14
• IUPAC Name: 1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
• SMILES: Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)c(C(C)C)c1
• InChI: InChI=1S/C24H27ClN2O3S/c1-14(2)21-10-16(5)11-22(15(3)4)23(21)26-24(28)27-31(29,30)20-9-7-17-12-19(25)8-6-18(17)13-20/h6-15H,1-5H3,(H2,26,27,28)
• InChIKey: AECFLAGWXMIELV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.01
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (CID 134258206) is 1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.

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

The canonical SMILES for 1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)c(C(C)C)c1.

What is the InChIKey of 1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is AECFLAGWXMIELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-14(2)21-10-16(5)11-22(15(3)4)23(21)26-24(28)27-31(29,30)20-9-7-17-12-19(25)8-6-18(17)13-20/h6-15H,1-5H3,(H2,26,27,28).

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

1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 459.01 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 134258206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).