1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea

C21H27F2N3O3S — CID 52535105

IUPAC1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)N[C@H](C)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H27F2N3O3S/c1-5-26(6-2)30(28,29)18-10-7-16(8-11-18)14(3)24-21(27)25-15(4)17-9-12-19(22)20(23)13-17/h7-15H,5-6H2,1-4H3,(H2,24,25,27)/t14-,15+/m0/s1
InChIKeyPVDPCGJOJDBPJN-LSDHHAIUSA-N
MW439.53 g/mol
LogP4.12
Rot. Bonds8

About 1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea

1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea (PubChem CID 52535105) has the molecular formula C21H27F2N3O3S and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
PubChem CID52535105
Molecular FormulaC21H27F2N3O3S
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC Name1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)N[C@H](C)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H27F2N3O3S/c1-5-26(6-2)30(28,29)18-10-7-16(8-11-18)14(3)24-21(27)25-15(4)17-9-12-19(22)20(23)13-17/h7-15H,5-6H2,1-4H3,(H2,24,25,27)/t14-,15+/m0/s1
InChIKeyPVDPCGJOJDBPJN-LSDHHAIUSA-N
XLogP4.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea with MolForge

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Related Compounds

N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,6-difluorobenzamide
CID 51151532
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 167918686
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride
CID 167918685
1-[1-(2-chlorophenyl)ethyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
CID 55473706
(2R)-2-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]propanamide
CID 119269826
N-[1-(4-chlorophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 43872409
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 28547139
(2R)-2-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]propanamide;hydrochloride
CID 119269825
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9107680
N-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-methylbut-2-enamide
CID 31540675
N-[1-(4-chlorophenyl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 43873894
3-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]butanamide;hydrochloride
CID 119686834

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea?
The IUPAC name of 1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea (CID 52535105) is 1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea?
The canonical SMILES for 1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea is CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)N[C@H](C)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea?
The InChIKey is PVDPCGJOJDBPJN-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H27F2N3O3S/c1-5-26(6-2)30(28,29)18-10-7-16(8-11-18)14(3)24-21(27)25-15(4)17-9-12-19(22)20(23)13-17/h7-15H,5-6H2,1-4H3,(H2,24,25,27)/t14-,15+/m0/s1.
What are the key properties of 1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea?
1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea has a molecular weight of 439.53 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea is sourced from PubChem (CID 52535105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).