1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea

C16H15ClF2N2O3S — CID 47032730

IUPAC1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClF2N2O3S/c1-10(11-3-2-4-12(17)9-11)20-16(22)21-13-5-7-14(8-6-13)25(23,24)15(18)19/h2-10,15H,1H3,(H2,20,21,22)
InChIKeyGZMIJUHQVRCRCU-UHFFFAOYSA-N
MW388.82 g/mol
LogP4.22
Rot. Bonds5

About 1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea

1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea (PubChem CID 47032730) has the molecular formula C16H15ClF2N2O3S and a molecular weight of 388.82 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea
PubChem CID47032730
Molecular FormulaC16H15ClF2N2O3S
Molecular Weight388.82 g/mol
Exact Mass388.05
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClF2N2O3S/c1-10(11-3-2-4-12(17)9-11)20-16(22)21-13-5-7-14(8-6-13)25(23,24)15(18)19/h2-10,15H,1H3,(H2,20,21,22)
InChIKeyGZMIJUHQVRCRCU-UHFFFAOYSA-N
XLogP4.22
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-3-(3-methylphenyl)urea
CID 47103423
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 51944325
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 27869054
1-[1-(3-bromophenyl)ethyl]-3-(3-chlorophenyl)urea
CID 60736658
1-(3-chlorophenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 27868351
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(2,4,6-trimethylphenyl)urea
CID 51944133
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-fluoro-2-methylphenyl)urea
CID 51945133
N-[3-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-methoxyphenyl]acetamide
CID 47033008
1-[1-(3-aminophenyl)ethyl]-3-(4-fluorophenyl)urea
CID 43298096
1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47134201
1-[1-(3-chlorophenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 51168567

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea (CID 47032730) is 1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea is CC(NC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea?
The InChIKey is GZMIJUHQVRCRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2O3S/c1-10(11-3-2-4-12(17)9-11)20-16(22)21-13-5-7-14(8-6-13)25(23,24)15(18)19/h2-10,15H,1H3,(H2,20,21,22).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea?
1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea has a molecular weight of 388.82 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-3-[4-(difluoromethylsulfonyl)phenyl]urea is sourced from PubChem (CID 47032730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).