1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea

C17H22N2O3S — CID 97227616

IUPAC1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C17H22N2O3S/c1-13(9-10-23(2,21)22)19-17(20)18-12-14-7-8-15-5-3-4-6-16(15)11-14/h3-8,11,13H,9-10,12H2,1-2H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyRXKAEPRXDCVLSQ-ZDUSSCGKSA-N
MW334.44 g/mol
LogP2.46
Rot. Bonds6

About 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea

1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea (PubChem CID 97227616) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea
PubChem CID97227616
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C17H22N2O3S/c1-13(9-10-23(2,21)22)19-17(20)18-12-14-7-8-15-5-3-4-6-16(15)11-14/h3-8,11,13H,9-10,12H2,1-2H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyRXKAEPRXDCVLSQ-ZDUSSCGKSA-N
XLogP2.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
CID 97227118
1-(3-hydroxybutyl)-3-(naphthalen-2-ylmethyl)urea
CID 111337415
3-methylsulfonyl-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 54905759
1-[(2-methyl-1,3-dihydroinden-2-yl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
CID 97160895
N-(naphthalen-2-ylmethyl)-2-oxoacetamide
CID 54357597
1-[(6-methoxynaphthalen-2-yl)methyl]-3-propan-2-ylurea
CID 24612075
(4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid
CID 156702494
1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(1-naphthalen-2-ylethyl)urea
CID 46486352
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 125063438
2-(4-methoxy-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218780
1-(4-hydroxy-2,2-dimethylbutyl)-3-(1-naphthalen-2-ylpropan-2-yl)urea
CID 111505667
(2S)-N-[(2S)-1-naphthalen-2-ylpropan-2-yl]-2-propan-2-ylsulfonylpropanamide
CID 95382799

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea?
The IUPAC name of 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea (CID 97227616) is 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea?
The canonical SMILES for 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea is C[C@@H](CCS(C)(=O)=O)NC(=O)NCc1ccc2ccccc2c1.
What is the InChIKey of 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea?
The InChIKey is RXKAEPRXDCVLSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-13(9-10-23(2,21)22)19-17(20)18-12-14-7-8-15-5-3-4-6-16(15)11-14/h3-8,11,13H,9-10,12H2,1-2H3,(H2,18,19,20)/t13-/m0/s1.
What are the key properties of 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea?
1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea has a molecular weight of 334.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea is sourced from PubChem (CID 97227616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).