1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea

C18H22FN3O4S — CID 39666239

IUPAC1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1F
InChIInChI=1S/C18H22FN3O4S/c1-12(2)21-18(23)22-14-6-4-13(5-7-14)11-20-27(24,25)15-8-9-17(26-3)16(19)10-15/h4-10,12,20H,11H2,1-3H3,(H2,21,22,23)
InChIKeyLXMHEDUOGIISOJ-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.84
Rot. Bonds7

About 1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 39666239) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID39666239
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Name1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1F
InChIInChI=1S/C18H22FN3O4S/c1-12(2)21-18(23)22-14-6-4-13(5-7-14)11-20-27(24,25)15-8-9-17(26-3)16(19)10-15/h4-10,12,20H,11H2,1-3H3,(H2,21,22,23)
InChIKeyLXMHEDUOGIISOJ-UHFFFAOYSA-N
XLogP2.84
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37478597
2-(3-fluoro-4-methoxyphenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 38196743
1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea
CID 39666103
N-[(4-aminophenyl)methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 43604563
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 110780034
3-fluoro-N-(3-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 64912268
1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111202993
3-fluoro-4-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824953
4-fluoro-3-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 7574386
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887523
N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(4-fluorophenyl)methylsulfamoyl]benzamide
CID 4079781
1-(3-fluoro-4-methoxyphenyl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 51082657

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea (CID 39666239) is 1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea is COc1ccc(S(=O)(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1F.
What is the InChIKey of 1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is LXMHEDUOGIISOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-12(2)21-18(23)22-14-6-4-13(5-7-14)11-20-27(24,25)15-8-9-17(26-3)16(19)10-15/h4-10,12,20H,11H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 395.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 39666239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).