1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea

C24H33N3O3S — CID 41219708

IUPAC1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea
SMILESCC(C)c1ccc(CN(C)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C24H33N3O3S/c1-19(2)22-11-7-21(8-12-22)18-26(3)24(28)25-17-20-9-13-23(14-10-20)31(29,30)27-15-5-4-6-16-27/h7-14,19H,4-6,15-18H2,1-3H3,(H,25,28)
InChIKeyCEUJAQFWRSKSAQ-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.33
Rot. Bonds7

About 1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea

1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea (PubChem CID 41219708) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea
PubChem CID41219708
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea
SMILESCC(C)c1ccc(CN(C)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C24H33N3O3S/c1-19(2)22-11-7-21(8-12-22)18-26(3)24(28)25-17-20-9-13-23(14-10-20)31(29,30)27-15-5-4-6-16-27/h7-14,19H,4-6,15-18H2,1-3H3,(H,25,28)
InChIKeyCEUJAQFWRSKSAQ-UHFFFAOYSA-N
XLogP4.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 17248838
1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928242
N-(2,6-dimethylphenyl)-2-[methyl-[(4-piperidin-1-ylsulfonylphenyl)methylcarbamoyl]amino]acetamide
CID 55472471
(2R)-2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 119296233
N-benzyl-N-methyl-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51147794
2,2-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 51198880
1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928204
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111272297
2-methyl-3-(methylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 119735907
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108759473
2-oxo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 17248916

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea?
The IUPAC name of 1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea (CID 41219708) is 1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea is CC(C)c1ccc(CN(C)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of 1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea?
The InChIKey is CEUJAQFWRSKSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-19(2)22-11-7-21(8-12-22)18-26(3)24(28)25-17-20-9-13-23(14-10-20)31(29,30)27-15-5-4-6-16-27/h7-14,19H,4-6,15-18H2,1-3H3,(H,25,28).
What are the key properties of 1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea?
1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea has a molecular weight of 443.61 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea is sourced from PubChem (CID 41219708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).