1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea

C22H22FN3O3S — CID 55905729

IUPAC1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea
SMILESCc1ccc(F)c(S(=O)(=O)NC(C)c2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C22H22FN3O3S/c1-15-8-13-20(23)21(14-15)30(28,29)26-16(2)17-9-11-19(12-10-17)25-22(27)24-18-6-4-3-5-7-18/h3-14,16,26H,1-2H3,(H2,24,25,27)
InChIKeyQYTXJCOXLYCSCH-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.82
Rot. Bonds6

About 1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea

1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea (PubChem CID 55905729) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea
PubChem CID55905729
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea
SMILESCc1ccc(F)c(S(=O)(=O)NC(C)c2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C22H22FN3O3S/c1-15-8-13-20(23)21(14-15)30(28,29)26-16(2)17-9-11-19(12-10-17)25-22(27)24-18-6-4-3-5-7-18/h3-14,16,26H,1-2H3,(H2,24,25,27)
InChIKeyQYTXJCOXLYCSCH-UHFFFAOYSA-N
XLogP4.82
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-5-methylphenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 61346848
N-[3-[1-(3,4-difluorophenyl)ethylsulfamoyl]-4-methylphenyl]acetamide
CID 78797689
1-[2-[(2,5-dimethylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 16615685
1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 39829886
N-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]acetamide
CID 730422
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623
N-[4-[1-[(2-phenylphenyl)sulfonylamino]ethyl]phenyl]propanamide
CID 55681966
4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide
CID 55962364
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 81349529
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 984233

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea (CID 55905729) is 1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea is Cc1ccc(F)c(S(=O)(=O)NC(C)c2ccc(NC(=O)Nc3ccccc3)cc2)c1.
What is the InChIKey of 1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea?
The InChIKey is QYTXJCOXLYCSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-15-8-13-20(23)21(14-15)30(28,29)26-16(2)17-9-11-19(12-10-17)25-22(27)24-18-6-4-3-5-7-18/h3-14,16,26H,1-2H3,(H2,24,25,27).
What are the key properties of 1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea?
1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea has a molecular weight of 427.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2-fluoro-5-methylphenyl)sulfonylamino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 55905729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).