1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea

C21H24N2O4S — CID 166532501

IUPAC1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea
SMILESCc1c(C(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(C)C)oc2ccccc12
InChIInChI=1S/C21H24N2O4S/c1-13(2)19(20-14(3)17-7-5-6-8-18(17)27-20)23-21(24)22-15-9-11-16(12-10-15)28(4,25)26/h5-13,19H,1-4H3,(H2,22,23,24)
InChIKeyHPISWNCCGPSOFD-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.66
Rot. Bonds5

About 1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea

1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 166532501) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea
PubChem CID166532501
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea
SMILESCc1c(C(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(C)C)oc2ccccc12
InChIInChI=1S/C21H24N2O4S/c1-13(2)19(20-14(3)17-7-5-6-8-18(17)27-20)23-21(24)22-15-9-11-16(12-10-15)28(4,25)26/h5-13,19H,1-4H3,(H2,22,23,24)
InChIKeyHPISWNCCGPSOFD-UHFFFAOYSA-N
XLogP4.66
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4583854
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CID 45973536
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CID 47033403
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CID 7941991
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CID 27868711
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CID 72915647
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CID 137983888
CID 137983888

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea (CID 166532501) is 1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea is Cc1c(C(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(C)C)oc2ccccc12.
What is the InChIKey of 1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea?
The InChIKey is HPISWNCCGPSOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-13(2)19(20-14(3)17-7-5-6-8-18(17)27-20)23-21(24)22-15-9-11-16(12-10-15)28(4,25)26/h5-13,19H,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea?
1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 400.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 166532501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).