N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide

C12H18FNO2S — CID 51108789

IUPACN-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H18FNO2S/c1-10(2)7-8-17(15,16)14-9-11-3-5-12(13)6-4-11/h3-6,10,14H,7-9H2,1-2H3
InChIKeyPJZIPVTVFLFUDW-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.29
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide

N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide (PubChem CID 51108789) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide
PubChem CID51108789
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC NameN-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H18FNO2S/c1-10(2)7-8-17(15,16)14-9-11-3-5-12(13)6-4-11/h3-6,10,14H,7-9H2,1-2H3
InChIKeyPJZIPVTVFLFUDW-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 54973798
N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 55261185
N-[(4-fluorophenyl)methyl]-3-hydroxypropane-1-sulfonamide
CID 94689041
N-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)methanesulfonamide
CID 30400180
N-[(3-bromophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 63373516
N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide
CID 55259376
2-chloro-N-[2-[(4-fluorophenyl)methylsulfamoyl]ethyl]acetamide
CID 146075739
N-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)methanesulfonamide
CID 38005786
N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)ethanesulfonamide
CID 110409723
4-fluoro-2-(3-methylbutylsulfonylamino)benzenesulfonamide
CID 63855523
2-chloro-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide
CID 107651829
methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate
CID 71866481

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide (CID 51108789) is N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide?
The InChIKey is PJZIPVTVFLFUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-10(2)7-8-17(15,16)14-9-11-3-5-12(13)6-4-11/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide?
N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide has a molecular weight of 259.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 51108789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).