1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea

C21H27N3O3S — CID 7280428

IUPAC1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-10-12-20(13-11-17)28(26,27)24-16-6-5-9-19(24)14-15-22-21(25)23-18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-16H2,1H3,(H2,22,23,25)/t19-/m1/s1
InChIKeyISBHSTWAUOSIOF-LJQANCHMSA-N
MW401.53 g/mol
LogP3.75
Rot. Bonds6

About 1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea

1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea (PubChem CID 7280428) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea
PubChem CID7280428
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-10-12-20(13-11-17)28(26,27)24-16-6-5-9-19(24)14-15-22-21(25)23-18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-16H2,1H3,(H2,22,23,25)/t19-/m1/s1
InChIKeyISBHSTWAUOSIOF-LJQANCHMSA-N
XLogP3.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-3-phenylurea
CID 7280148
1-(4-chlorophenyl)-3-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 41194713
1-phenyl-3-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 7280470
1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 18574346
1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286214
N'-(4-fluorophenyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574389
N-methyl-N'-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280451
1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 41194481
N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574370
N'-(2-methoxyphenyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829706
N-[2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 41194131
N'-(2,3-dimethylphenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194985

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea (CID 7280428) is 1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea is Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea?
The InChIKey is ISBHSTWAUOSIOF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17-10-12-20(13-11-17)28(26,27)24-16-6-5-9-19(24)14-15-22-21(25)23-18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-16H2,1H3,(H2,22,23,25)/t19-/m1/s1.
What are the key properties of 1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea?
1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea has a molecular weight of 401.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea is sourced from PubChem (CID 7280428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).