1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea

C24H35N3O3S — CID 42633447

IUPAC1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea
SMILESCc1ccc(S(=O)(=O)N2CCC(CNC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C24H35N3O3S/c1-17-2-4-22(5-3-17)31(29,30)27-8-6-18(7-9-27)16-25-23(28)26-24-13-19-10-20(14-24)12-21(11-19)15-24/h2-5,18-21H,6-16H2,1H3,(H2,25,26,28)
InChIKeyOKYYUANHRJWCMI-UHFFFAOYSA-N
MW445.63 g/mol
LogP3.66
Rot. Bonds5

About 1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea

1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea (PubChem CID 42633447) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea
PubChem CID42633447
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC Name1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea
SMILESCc1ccc(S(=O)(=O)N2CCC(CNC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C24H35N3O3S/c1-17-2-4-22(5-3-17)31(29,30)27-8-6-18(7-9-27)16-25-23(28)26-24-13-19-10-20(14-24)12-21(11-19)15-24/h2-5,18-21H,6-16H2,1H3,(H2,25,26,28)
InChIKeyOKYYUANHRJWCMI-UHFFFAOYSA-N
XLogP3.66
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
CID 69083036
(3R)-N-(1-adamantyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 99719214
1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
CID 69084505
2-(1-adamantyl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108559969
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
4-[(1-adamantylcarbamoylamino)methyl]-N-(2-chlorophenyl)piperidine-1-carboxamide
CID 69082258
1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
CID 53497979
N-[[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]methyl]acetamide
CID 102736733
N-(1-adamantyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]acetamide
CID 69085659
N-(1-adamantyl)-4-morpholin-4-ylsulfonylbenzamide
CID 2882558

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea (CID 42633447) is 1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea is Cc1ccc(S(=O)(=O)N2CCC(CNC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea?
The InChIKey is OKYYUANHRJWCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-17-2-4-22(5-3-17)31(29,30)27-8-6-18(7-9-27)16-25-23(28)26-24-13-19-10-20(14-24)12-21(11-19)15-24/h2-5,18-21H,6-16H2,1H3,(H2,25,26,28).
What are the key properties of 1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea?
1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea has a molecular weight of 445.63 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea is sourced from PubChem (CID 42633447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).