3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea

C15H23ClN2O3S — CID 95767545

IUPAC3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
SMILESCCN(C(=O)NCCc1ccccc1Cl)[C@@H](C)CS(C)(=O)=O
InChIInChI=1S/C15H23ClN2O3S/c1-4-18(12(2)11-22(3,20)21)15(19)17-10-9-13-7-5-6-8-14(13)16/h5-8,12H,4,9-11H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyDTIHAQDWYHUVDM-LBPRGKRZSA-N
MW346.88 g/mol
LogP2.35
Rot. Bonds7

About 3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea

3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea (PubChem CID 95767545) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
PubChem CID95767545
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Name3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
SMILESCCN(C(=O)NCCc1ccccc1Cl)[C@@H](C)CS(C)(=O)=O
InChIInChI=1S/C15H23ClN2O3S/c1-4-18(12(2)11-22(3,20)21)15(19)17-10-9-13-7-5-6-8-14(13)16/h5-8,12H,4,9-11H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyDTIHAQDWYHUVDM-LBPRGKRZSA-N
XLogP2.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 94684847
2-(2-chlorophenyl)-N-ethyl-N-[(2R)-1-ethylsulfonylpropan-2-yl]acetamide
CID 95625333
(2S)-N-[(2-chlorophenyl)methyl]-N-ethyl-1-methylsulfonylpropan-2-amine
CID 124559501
3-[ethyl-[2-(2-fluorophenyl)ethylcarbamoyl]amino]butanoic acid
CID 62827671
1-[2-(2-chlorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 108867353
3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108900318
N-[2-(2-chlorophenyl)ethyl]-2-methyl-3-pyrazol-1-ylpropanamide
CID 131905264
N-[3-(2-chlorophenyl)propyl]-2-(N-methylsulfonylanilino)butanamide
CID 132663421
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111882479
N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]acetamide
CID 47448428
1-(2-butan-2-ylphenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 108900398
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111882777

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea (CID 95767545) is 3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea is CCN(C(=O)NCCc1ccccc1Cl)[C@@H](C)CS(C)(=O)=O.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
The InChIKey is DTIHAQDWYHUVDM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23ClN2O3S/c1-4-18(12(2)11-22(3,20)21)15(19)17-10-9-13-7-5-6-8-14(13)16/h5-8,12H,4,9-11H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of 3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea?
3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea has a molecular weight of 346.88 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethyl]-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea is sourced from PubChem (CID 95767545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).