3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide

C16H15FN2O3S — CID 175946783

IUPAC3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C16H15FN2O3S/c1-19(11-12-3-5-14(22-2)6-4-12)23(20,21)15-7-8-16(17)13(9-15)10-18/h3-9H,11H2,1-2H3
InChIKeySAAYDGFSHFFKIL-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.53
Rot. Bonds5

About 3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide

3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 175946783) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
PubChem CID175946783
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C16H15FN2O3S/c1-19(11-12-3-5-14(22-2)6-4-12)23(20,21)15-7-8-16(17)13(9-15)10-18/h3-9H,11H2,1-2H3
InChIKeySAAYDGFSHFFKIL-UHFFFAOYSA-N
XLogP2.53
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(4-chlorophenyl)methyl]-3-cyano-N-methylbenzenesulfonamide
CID 55907073
4-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 24679084
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 62493898
2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide
CID 175721504
N-[(4-methoxyphenyl)methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 31534187
3-cyano-4-fluoro-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 63235864
N-[(4-fluorophenyl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 4794072
3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 115902750
3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61138250
N-[(4-bromophenyl)methyl]-3-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 7937766
2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299238

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide (CID 175946783) is 3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide is COc1ccc(CN(C)S(=O)(=O)c2ccc(F)c(C#N)c2)cc1.
What is the InChIKey of 3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is SAAYDGFSHFFKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-19(11-12-3-5-14(22-2)6-4-12)23(20,21)15-7-8-16(17)13(9-15)10-18/h3-9H,11H2,1-2H3.
What are the key properties of 3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide?
3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 334.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 175946783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).