1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide

C12H14FNO2S — CID 99837750

IUPAC1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(C)S(=O)(=O)Cc1ccc(C)c(F)c1
InChIInChI=1S/C12H14FNO2S/c1-4-7-14(3)17(15,16)9-11-6-5-10(2)12(13)8-11/h1,5-6,8H,7,9H2,2-3H3
InChIKeyUGWUWLGOKYPXKX-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.53
Rot. Bonds4

About 1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide

1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide (PubChem CID 99837750) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide
PubChem CID99837750
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(C)S(=O)(=O)Cc1ccc(C)c(F)c1
InChIInChI=1S/C12H14FNO2S/c1-4-7-14(3)17(15,16)9-11-6-5-10(2)12(13)8-11/h1,5-6,8H,7,9H2,2-3H3
InChIKeyUGWUWLGOKYPXKX-UHFFFAOYSA-N
XLogP1.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide
CID 99837751
(3-fluoro-4-methylphenyl)methanesulfonamide
CID 63648807
methyl (3-fluoro-4-methylphenyl)methanesulfonate
CID 172702190
2-fluoro-1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene
CID 159128494
3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid
CID 122069208
4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 119126948
2-[(3-fluoro-4-methylphenyl)methyl]-1,1-dimethylhydrazine
CID 83004165
4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 107327357
N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride
CID 120875512
5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide
CID 102920924
ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methylsulfonyl-methylamino]acetate
CID 15118110
2-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067921

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide (CID 99837750) is 1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide is C#CCN(C)S(=O)(=O)Cc1ccc(C)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide?
The InChIKey is UGWUWLGOKYPXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c1-4-7-14(3)17(15,16)9-11-6-5-10(2)12(13)8-11/h1,5-6,8H,7,9H2,2-3H3.
What are the key properties of 1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide?
1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide has a molecular weight of 255.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide is sourced from PubChem (CID 99837750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).