3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile

C18H18FN3O3S — CID 78840350

IUPAC3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C18H18FN3O3S/c19-17-5-4-16(21-13-15-3-1-2-14(10-15)12-20)11-18(17)26(23,24)22-6-8-25-9-7-22/h1-5,10-11,21H,6-9,13H2
InChIKeyRKNPHPSAKYGQSX-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.33
Rot. Bonds5

About 3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile

3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile (PubChem CID 78840350) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile
PubChem CID78840350
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C18H18FN3O3S/c19-17-5-4-16(21-13-15-3-1-2-14(10-15)12-20)11-18(17)26(23,24)22-6-8-25-9-7-22/h1-5,10-11,21H,6-9,13H2
InChIKeyRKNPHPSAKYGQSX-UHFFFAOYSA-N
XLogP2.33
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methyl-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile
CID 27056917
4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 17465526
2-amino-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 119265799
2-amino-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)acetamide;hydrochloride
CID 119265798
[2-(4-cyanoanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4853608
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)furan-2-carboxamide
CID 51154323
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-2-naphthalen-1-ylacetamide
CID 18158882
1-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)-N-methylmethanamine
CID 79187601
3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 56796595
3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380602
3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile
CID 154843184
2-(4-aminophenyl)-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)acetamide;hydrochloride
CID 119678981

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile?
The IUPAC name of 3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile (CID 78840350) is 3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile is N#Cc1cccc(CNc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1.
What is the InChIKey of 3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile?
The InChIKey is RKNPHPSAKYGQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c19-17-5-4-16(21-13-15-3-1-2-14(10-15)12-20)11-18(17)26(23,24)22-6-8-25-9-7-22/h1-5,10-11,21H,6-9,13H2.
What are the key properties of 3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile?
3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile is sourced from PubChem (CID 78840350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).