1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea

C18H21ClN2O3S — CID 51115168

IUPAC1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea
SMILESCC(CCc1ccccc1)NC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C18H21ClN2O3S/c1-13(8-9-14-6-4-3-5-7-14)20-18(22)21-17-12-15(25(2,23)24)10-11-16(17)19/h3-7,10-13H,8-9H2,1-2H3,(H2,20,21,22)
InChIKeyWHRMMIWGBBQRPB-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.89
Rot. Bonds6

About 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea

1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea (PubChem CID 51115168) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea
PubChem CID51115168
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea
SMILESCC(CCc1ccccc1)NC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C18H21ClN2O3S/c1-13(8-9-14-6-4-3-5-7-14)20-18(22)21-17-12-15(25(2,23)24)10-11-16(17)19/h3-7,10-13H,8-9H2,1-2H3,(H2,20,21,22)
InChIKeyWHRMMIWGBBQRPB-UHFFFAOYSA-N
XLogP3.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(methylsulfonylmethyl)phenyl]-3-(4-phenylbutan-2-yl)urea
CID 60603578
N-(2-chloro-5-methylsulfonylphenyl)benzamide
CID 8913636
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)propanamide
CID 107902980
1-(2-bromophenyl)-3-(4-phenylbutan-2-yl)urea
CID 17217829
N-(2-chloro-5-methylsulfonylphenyl)-2,2-difluoroacetamide
CID 113218224
3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
CID 62232235
2-chloro-5-[[(2R)-4-phenylbutan-2-yl]sulfamoyl]benzoate
CID 2439942
3-amino-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 54924414
(2S)-2-amino-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 79025267
1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 7942864
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 60651950
4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide
CID 81076001

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea?
The IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea (CID 51115168) is 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea?
The canonical SMILES for 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea is CC(CCc1ccccc1)NC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea?
The InChIKey is WHRMMIWGBBQRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-13(8-9-14-6-4-3-5-7-14)20-18(22)21-17-12-15(25(2,23)24)10-11-16(17)19/h3-7,10-13H,8-9H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea?
1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea has a molecular weight of 380.90 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylsulfonylphenyl)-3-(4-phenylbutan-2-yl)urea is sourced from PubChem (CID 51115168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).