1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea

C24H29N3O3S — CID 68912070

IUPAC1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea
SMILESCCCN(CCc1c(-c2ccccc2)c(S(C)(=O)=O)n(-c2ccccc2)c1C)C(N)=O
InChIInChI=1S/C24H29N3O3S/c1-4-16-26(24(25)28)17-15-21-18(2)27(20-13-9-6-10-14-20)23(31(3,29)30)22(21)19-11-7-5-8-12-19/h5-14H,4,15-17H2,1-3H3,(H2,25,28)
InChIKeyKTOGSDZORKXUHB-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.19
Rot. Bonds8

About 1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea

1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea (PubChem CID 68912070) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea.

Molecular Properties

Compound Name1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea
PubChem CID68912070
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea
SMILESCCCN(CCc1c(-c2ccccc2)c(S(C)(=O)=O)n(-c2ccccc2)c1C)C(N)=O
InChIInChI=1S/C24H29N3O3S/c1-4-16-26(24(25)28)17-15-21-18(2)27(20-13-9-6-10-14-20)23(31(3,29)30)22(21)19-11-7-5-8-12-19/h5-14H,4,15-17H2,1-3H3,(H2,25,28)
InChIKeyKTOGSDZORKXUHB-UHFFFAOYSA-N
XLogP4.19
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea?
The IUPAC name of 1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea (CID 68912070) is 1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea.
What is the SMILES notation for 1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea?
The canonical SMILES for 1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea is CCCN(CCc1c(-c2ccccc2)c(S(C)(=O)=O)n(-c2ccccc2)c1C)C(N)=O.
What is the InChIKey of 1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea?
The InChIKey is KTOGSDZORKXUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-4-16-26(24(25)28)17-15-21-18(2)27(20-13-9-6-10-14-20)23(31(3,29)30)22(21)19-11-7-5-8-12-19/h5-14H,4,15-17H2,1-3H3,(H2,25,28).
What are the key properties of 1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea?
1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea has a molecular weight of 439.58 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-5-methylsulfonyl-1,4-diphenylpyrrol-3-yl)ethyl]-1-propylurea is sourced from PubChem (CID 68912070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).