1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea

C19H21FN4O3S — CID 100665083

IUPAC1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea
SMILESCC[C@H](CC#N)NC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(F)cc1C
InChIInChI=1S/C19H21FN4O3S/c1-3-14(9-10-21)22-19(25)23-17-12-18(16(20)11-13(17)2)28(26,27)24-15-7-5-4-6-8-15/h4-8,11-12,14,24H,3,9H2,1-2H3,(H2,22,23,25)/t14-/m1/s1
InChIKeySZKAZJTVTKJDBT-CQSZACIVSA-N
MW404.47 g/mol
LogP3.75
Rot. Bonds7

About 1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea

1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea (PubChem CID 100665083) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea
PubChem CID100665083
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea
SMILESCC[C@H](CC#N)NC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(F)cc1C
InChIInChI=1S/C19H21FN4O3S/c1-3-14(9-10-21)22-19(25)23-17-12-18(16(20)11-13(17)2)28(26,27)24-15-7-5-4-6-8-15/h4-8,11-12,14,24H,3,9H2,1-2H3,(H2,22,23,25)/t14-/m1/s1
InChIKeySZKAZJTVTKJDBT-CQSZACIVSA-N
XLogP3.75
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-cyanobutan-2-yl)-2-(2-methylphenyl)acetamide
CID 62645818
1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea
CID 99703621
1-(1-cyanobutan-2-yl)-3-[2-(1-propan-2-yltetrazol-5-yl)phenyl]urea
CID 86797560
1-(2-cyanophenyl)-3-pentan-3-ylurea
CID 108888228
4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide
CID 116527511
1-(2,5-difluorophenyl)-3-pentan-3-ylurea
CID 47132779
N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide
CID 63185622
1-(1-aminobutan-2-yl)-3-(2-fluorophenyl)urea
CID 63767489
N-(2-ethylphenyl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 126385435
3-(2,5-difluoro-4-methylanilino)pentanenitrile
CID 103585766
3-fluoro-4-(phenylsulfamoyl)benzoic acid
CID 79040936
1-(2,4-difluorophenyl)-3-pentan-3-ylurea
CID 6469007

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea?
The IUPAC name of 1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea (CID 100665083) is 1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea is CC[C@H](CC#N)NC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(F)cc1C.
What is the InChIKey of 1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea?
The InChIKey is SZKAZJTVTKJDBT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-3-14(9-10-21)22-19(25)23-17-12-18(16(20)11-13(17)2)28(26,27)24-15-7-5-4-6-8-15/h4-8,11-12,14,24H,3,9H2,1-2H3,(H2,22,23,25)/t14-/m1/s1.
What are the key properties of 1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea?
1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea has a molecular weight of 404.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-cyanobutan-2-yl]-3-[4-fluoro-2-methyl-5-(phenylsulfamoyl)phenyl]urea is sourced from PubChem (CID 100665083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).