1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea

C17H17ClF2N2O3S — CID 97259057

IUPAC1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(S(C)(=O)=O)c(C(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C17H17ClF2N2O3S/c1-10(12-5-3-4-6-14(12)18)21-17(23)22-11-7-8-15(26(2,24)25)13(9-11)16(19)20/h3-10,16H,1-2H3,(H2,21,22,23)/t10-/m0/s1
InChIKeyYEMHMDRTCWOVGT-JTQLQIEISA-N
MW402.85 g/mol
LogP4.56
Rot. Bonds5

About 1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea

1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea (PubChem CID 97259057) has the molecular formula C17H17ClF2N2O3S and a molecular weight of 402.85 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea
PubChem CID97259057
Molecular FormulaC17H17ClF2N2O3S
Molecular Weight402.85 g/mol
Exact Mass402.06
IUPAC Name1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(S(C)(=O)=O)c(C(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C17H17ClF2N2O3S/c1-10(12-5-3-4-6-14(12)18)21-17(23)22-11-7-8-15(26(2,24)25)13(9-11)16(19)20/h3-10,16H,1-2H3,(H2,21,22,23)/t10-/m0/s1
InChIKeyYEMHMDRTCWOVGT-JTQLQIEISA-N
XLogP4.56
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea
CID 17182509
1-[1-(2-chlorophenyl)ethyl]-3-[4-[methoxy(methyl)sulfamoyl]phenyl]urea
CID 55699083
1-[(1S)-1-(2-chlorophenyl)ethyl]-3-propan-2-ylurea
CID 29026170
N-[3-[1-[1-(2-chlorophenyl)ethylcarbamoylamino]ethyl]phenyl]acetamide
CID 71897814
4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide
CID 96502326
4-acetamido-N-[(1R)-1-(2-chlorophenyl)ethyl]benzamide
CID 27769015
2,6-dichloro-N-[(3-chloro-4-methylsulfonylphenyl)carbamoyl]benzamide
CID 22614284
2-amino-N-[(1R)-1-(2-chlorophenyl)ethyl]propanamide
CID 81378427
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 95571005
1-[1-(2-chlorophenyl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 56825450
1-[1-(2-aminophenyl)ethyl]-3-(4-chlorophenyl)urea
CID 43298111
1-[1-(2-chlorophenyl)ethyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60577236

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea?
The IUPAC name of 1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea (CID 97259057) is 1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea.
What is the SMILES notation for 1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea?
The canonical SMILES for 1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea is C[C@H](NC(=O)Nc1ccc(S(C)(=O)=O)c(C(F)F)c1)c1ccccc1Cl.
What is the InChIKey of 1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea?
The InChIKey is YEMHMDRTCWOVGT-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17ClF2N2O3S/c1-10(12-5-3-4-6-14(12)18)21-17(23)22-11-7-8-15(26(2,24)25)13(9-11)16(19)20/h3-10,16H,1-2H3,(H2,21,22,23)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea?
1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea has a molecular weight of 402.85 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(difluoromethyl)-4-methylsulfonylphenyl]urea is sourced from PubChem (CID 97259057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).