1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea

C16H24ClN3O3S — CID 126445081

IUPAC1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea
SMILESCCc1cc(Cl)ccc1NC(=O)NC[C@H]1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C16H24ClN3O3S/c1-3-13-9-14(17)6-7-15(13)19-16(21)18-10-12-5-4-8-20(11-12)24(2,22)23/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H2,18,19,21)/t12-/m1/s1
InChIKeyWJXXNXRGYDCHMG-GFCCVEGCSA-N
MW373.91 g/mol
LogP2.70
Rot. Bonds5

About 1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea

1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea (PubChem CID 126445081) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is 1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea
PubChem CID126445081
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC Name1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea
SMILESCCc1cc(Cl)ccc1NC(=O)NC[C@H]1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C16H24ClN3O3S/c1-3-13-9-14(17)6-7-15(13)19-16(21)18-10-12-5-4-8-20(11-12)24(2,22)23/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H2,18,19,21)/t12-/m1/s1
InChIKeyWJXXNXRGYDCHMG-GFCCVEGCSA-N
XLogP2.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
3-(2,4-dichlorophenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]propanamide
CID 71910674
1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea
CID 97454739
1-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
CID 97284781
1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
CID 97284782
1-(4-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 79611252
6-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-4-oxopyran-2-carboxamide
CID 125160476
4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide
CID 146222038
2-(2-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79613090
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea
CID 124622355

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea?
The IUPAC name of 1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea (CID 126445081) is 1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea is CCc1cc(Cl)ccc1NC(=O)NC[C@H]1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea?
The InChIKey is WJXXNXRGYDCHMG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24ClN3O3S/c1-3-13-9-14(17)6-7-15(13)19-16(21)18-10-12-5-4-8-20(11-12)24(2,22)23/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H2,18,19,21)/t12-/m1/s1.
What are the key properties of 1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea?
1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea has a molecular weight of 373.91 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea is sourced from PubChem (CID 126445081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).