1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene

C11H13FN2O2S — CID 90552626

IUPAC1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene
SMILESCN(C)S(=O)(=O)NCC#Cc1ccccc1F
InChIInChI=1S/C11H13FN2O2S/c1-14(2)17(15,16)13-9-5-7-10-6-3-4-8-11(10)12/h3-4,6,8,13H,9H2,1-2H3
InChIKeyJFSISCBKALHDBE-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.57
Rot. Bonds3

About 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene

1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene (PubChem CID 90552626) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene
PubChem CID90552626
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene
SMILESCN(C)S(=O)(=O)NCC#Cc1ccccc1F
InChIInChI=1S/C11H13FN2O2S/c1-14(2)17(15,16)13-9-5-7-10-6-3-4-8-11(10)12/h3-4,6,8,13H,9H2,1-2H3
InChIKeyJFSISCBKALHDBE-UHFFFAOYSA-N
XLogP0.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2-fluorophenyl)prop-2-ynyl]naphthalene-2-sulfonamide
CID 90552625
methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90552674
1-[2-(dimethylsulfamoylamino)ethyl]-2-fluorobenzene
CID 35310058
1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene
CID 90553096
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-methoxyacetamide
CID 90547821
1-(3-chloroprop-1-ynyl)-2-fluorobenzene
CID 62491037
1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552580
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide
CID 90554485
3-(2-fluorophenyl)prop-2-yn-1-amine;hydrochloride
CID 75365738
1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552583
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide
CID 90547862

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene?
The IUPAC name of 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene (CID 90552626) is 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene.
What is the SMILES notation for 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene?
The canonical SMILES for 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene is CN(C)S(=O)(=O)NCC#Cc1ccccc1F.
What is the InChIKey of 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene?
The InChIKey is JFSISCBKALHDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-14(2)17(15,16)13-9-5-7-10-6-3-4-8-11(10)12/h3-4,6,8,13H,9H2,1-2H3.
What are the key properties of 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene?
1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene has a molecular weight of 256.30 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene is sourced from PubChem (CID 90552626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).