1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea

C20H26N2O3S — CID 52520679

IUPAC1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCc1ccc(CCNC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C20H26N2O3S/c1-14-5-6-17(15(2)13-14)11-12-21-20(23)22-16(3)18-7-9-19(10-8-18)26(4,24)25/h5-10,13,16H,11-12H2,1-4H3,(H2,21,22,23)/t16-/m0/s1
InChIKeyOFYMSAWFTQAVDX-INIZCTEOSA-N
MW374.51 g/mol
LogP3.31
Rot. Bonds6

About 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea

1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 52520679) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID52520679
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCc1ccc(CCNC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C20H26N2O3S/c1-14-5-6-17(15(2)13-14)11-12-21-20(23)22-16(3)18-7-9-19(10-8-18)26(4,24)25/h5-10,13,16H,11-12H2,1-4H3,(H2,21,22,23)/t16-/m0/s1
InChIKeyOFYMSAWFTQAVDX-INIZCTEOSA-N
XLogP3.31
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 52520681
1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea
CID 94211375
1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 60590409
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910
3-[1-(4-methylsulfonylphenyl)ethylcarbamoylamino]-N-propylpropanamide
CID 55924438
1-(4-methylphenyl)-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 27734788
2-(2,5-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 18096229
1-[2-(2,4-dimethylphenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 48718367
1-[2-(2,4-dimethylphenyl)ethyl]-3-propylurea
CID 110775694
2-(2,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 133165674
1-(2,4-dimethylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 3766021
1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 78874719

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea (CID 52520679) is 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea is Cc1ccc(CCNC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is OFYMSAWFTQAVDX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-14-5-6-17(15(2)13-14)11-12-21-20(23)22-16(3)18-7-9-19(10-8-18)26(4,24)25/h5-10,13,16H,11-12H2,1-4H3,(H2,21,22,23)/t16-/m0/s1.
What are the key properties of 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea?
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 374.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 52520679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).