3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea

C21H28N2O3S — CID 100657764

IUPAC3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCCc1ccc([C@@H](C)NC(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H28N2O3S/c1-6-17-7-9-18(10-8-17)15(2)22-21(24)23(4)16(3)19-11-13-20(14-12-19)27(5,25)26/h7-16H,6H2,1-5H3,(H,22,24)/t15-,16-/m1/s1
InChIKeyLEOMPMJHJWQRLG-HZPDHXFCSA-N
MW388.53 g/mol
LogP4.12
Rot. Bonds6

About 3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea

3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 100657764) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID100657764
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCCc1ccc([C@@H](C)NC(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H28N2O3S/c1-6-17-7-9-18(10-8-17)15(2)22-21(24)23(4)16(3)19-11-13-20(14-12-19)27(5,25)26/h7-16H,6H2,1-5H3,(H,22,24)/t15-,16-/m1/s1
InChIKeyLEOMPMJHJWQRLG-HZPDHXFCSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-ethylphenyl)ethyl]-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 119032263
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 134040552
1-(1-cyclopropylethyl)-3-[1-(4-ethylphenyl)ethyl]-1-methylurea
CID 86812581
2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-N-(1-phenylethyl)acetamide
CID 55552669
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910
(2S)-2-amino-N-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 124682679
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
4-(aminomethyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 119279454
1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55695530
N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 55551706
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 167952230

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea (CID 100657764) is 3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea is CCc1ccc([C@@H](C)NC(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is LEOMPMJHJWQRLG-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-6-17-7-9-18(10-8-17)15(2)22-21(24)23(4)16(3)19-11-13-20(14-12-19)27(5,25)26/h7-16H,6H2,1-5H3,(H,22,24)/t15-,16-/m1/s1.
What are the key properties of 3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea?
3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 388.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 100657764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).