1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea

C23H31N3O3S — CID 25487466

IUPAC1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCC[C@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C23H31N3O3S/c1-3-21(19-13-11-18(2)12-14-19)25-23(27)24-17-20-9-5-6-10-22(20)30(28,29)26-15-7-4-8-16-26/h5-6,9-14,21H,3-4,7-8,15-17H2,1-2H3,(H2,24,25,27)/t21-/m0/s1
InChIKeyUIAXSJNJEXMTTN-NRFANRHFSA-N
MW429.59 g/mol
LogP4.12
Rot. Bonds7

About 1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea

1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea (PubChem CID 25487466) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
PubChem CID25487466
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCC[C@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C23H31N3O3S/c1-3-21(19-13-11-18(2)12-14-19)25-23(27)24-17-20-9-5-6-10-22(20)30(28,29)26-15-7-4-8-16-26/h5-6,9-14,21H,3-4,7-8,15-17H2,1-2H3,(H2,24,25,27)/t21-/m0/s1
InChIKeyUIAXSJNJEXMTTN-NRFANRHFSA-N
XLogP4.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea with MolForge

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Related Compounds

3-acetamido-3-(4-methylphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 24611704
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 25491593
1-(1-piperidin-1-ylpropan-2-yl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 112829659
1-[furan-2-yl(phenyl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 112834645
1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 36967089
2-amino-3-methyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pentanamide;hydrochloride
CID 119700333
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94020029
1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928340
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 99131768
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine
CID 111123793
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123792
2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 94012354

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea (CID 25487466) is 1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea is CC[C@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(C)cc1.
What is the InChIKey of 1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
The InChIKey is UIAXSJNJEXMTTN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-3-21(19-13-11-18(2)12-14-19)25-23(27)24-17-20-9-5-6-10-22(20)30(28,29)26-15-7-4-8-16-26/h5-6,9-14,21H,3-4,7-8,15-17H2,1-2H3,(H2,24,25,27)/t21-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea?
1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea has a molecular weight of 429.59 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methylphenyl)propyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 25487466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).